PECAVAPTAN

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C22H19Cl2F3N6O3
Molecular Weight	543.326
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

C[C@H](O)C1=NC(CN2N=C(N(C[C@H](O)C(F)(F)F)C2=O)C3=CC=C(Cl)C=C3)=NN1C4=CC(Cl)=CC=C4

InChI

InChIKey=AZXOTZCWQDJCLY-SJCJKPOMSA-N

InChI=1S/C22H19Cl2F3N6O3/c1-12(34)19-28-18(29-33(19)16-4-2-3-15(24)9-16)11-32-21(36)31(10-17(35)22(25,26)27)20(30-32)13-5-7-14(23)8-6-13/h2-9,12,17,34-35H,10-11H2,1H3/t12-,17-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C22H19Cl2F3N6O3
Molecular Weight	543.326
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	2 / 2
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 15:05:03 GMT 2023` Edited by `admin` on `Sat Dec 16 15:05:03 GMT 2023`
Record UNII	44Q500OSL4
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

PECAVAPTAN

Official Name

English

3H-1,2,4-TRIAZOL-3-ONE, 5-(4-CHLOROPHENYL)-2-((1-(3-CHLOROPHENYL)-5-((1S)-1-HYDROXYETHYL)-1H-1,2,4-TRIAZOL-3-YL)METHYL)-2,4-DIHYDRO-4-((2S)-3,3,3-TRIFLUORO-2-HYDROXYPROPYL)-

Systematic Name

English

BAY 1753011

Code

English

Pecavaptan [WHO-DD]

Common Name

English

BAY-1753011

Code

English

5-(4-CHLOROPHENYL)-2-((1-(3-CHLOROPHENYL)-5-((1S)-1-HYDROXYETHYL)-1H-1,2,4-TRIAZOL-3-YL)METHYL)-4-((2S)-3,3,3-TRIFLUORO-2-HYDROXYPROPYL)-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE

Systematic Name

English

pecavaptan [INN]

Common Name

English

Code System Code Type Description

NCI_THESAURUS

C166718