ROLAPITANT HYDROCHLORIDE ANHYDROUS

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C25H26F6N2O2.ClH
Molecular Weight	536.937
Optical Activity	UNSPECIFIED
Defined Stereocenters	3 / 3
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of ROLAPITANT HYDROCHLORIDE ANHYDROUS

Structure Search

SMILES

Cl.C[C@@H](OC[C@]1(CC[C@]2(CCC(=O)N2)CN1)C3=CC=CC=C3)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F

InChI

InChIKey=VEWAWEMXVUFANV-PVBCUUEWSA-N

InChI=1S/C25H26F6N2O2.ClH/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22;/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34);1H/t16-,22-,23-;/m1./s1

HIDE SMILES / InChI

Molecular Formula	ClH
Molecular Weight	36.461
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C25H26F6N2O2
Molecular Weight	500.4766
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	3 / 3
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 17:21:19 UTC 2023` Edited by `admin` on `Fri Dec 15 17:21:19 UTC 2023`
Record UNII	J7Z9DBN8J0
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ROLAPITANT HYDROCHLORIDE ANHYDROUS

Common Name

English

1,7-DIAZASPIRO(4.5)DECAN-2-ONE, 8-(((1R)-1-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)ETHOXY)METHYL)-8-PHENYL-, HYDROCHLORIDE (1:1), (5S,8S)-

Common Name

English

(5S,8S)-8-(((1R)-1-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)ETHOXY)METHYL)-8-PHENYL-1,7-DIAZASPIRO(4.5)DECAN-2-ONE MONOHYDROCHLORIDE

Systematic Name

English

1,7-DIAZASPIRO(4.5)DECAN-2-ONE, 8-(((1R)-1-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)ETHOXY)METHYL-8-PHENYL-, MONOHYDROCHLORIDE, (5S,8S)-

Common Name

English

Rolapitant hydrochloride [WHO-DD]

Common Name

English

Classification Tree Code System Code

NCI_THESAURUS

C267