N-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-2,6-difluorobenzamide

C21H13ClF2N2O — CID 40649204

IUPACN-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-2,6-difluorobenzamide
SMILESN#C[C@@H](c1ccccc1)c1ccc(NC(=O)c2c(F)cccc2F)cc1Cl
InChIInChI=1S/C21H13ClF2N2O/c22-17-11-14(26-21(27)20-18(23)7-4-8-19(20)24)9-10-15(17)16(12-25)13-5-2-1-3-6-13/h1-11,16H,(H,26,27)/t16-/m0/s1
InChIKeyBDECDZCACHPQGM-INIZCTEOSA-N
MW382.80 g/mol
LogP5.53
Rot. Bonds4

About N-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-2,6-difluorobenzamide

N-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-2,6-difluorobenzamide (PubChem CID 40649204) has the molecular formula C21H13ClF2N2O and a molecular weight of 382.80 g/mol. Its IUPAC name is N-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-2,6-difluorobenzamide
PubChem CID40649204
Molecular FormulaC21H13ClF2N2O
Molecular Weight382.80 g/mol
Exact Mass382.07
IUPAC NameN-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-2,6-difluorobenzamide
SMILESN#C[C@@H](c1ccccc1)c1ccc(NC(=O)c2c(F)cccc2F)cc1Cl
InChIInChI=1S/C21H13ClF2N2O/c22-17-11-14(26-21(27)20-18(23)7-4-8-19(20)24)9-10-15(17)16(12-25)13-5-2-1-3-6-13/h1-11,16H,(H,26,27)/t16-/m0/s1
InChIKeyBDECDZCACHPQGM-INIZCTEOSA-N
XLogP5.53
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.80
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-5-fluorobenzamide
CID 55727326
N-[4-[cyano(phenyl)methyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxybenzamide
CID 21483192
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 55727357
1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-naphthalen-1-ylurea
CID 40729498
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]acetamide
CID 55727295
1-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3-[(2R)-2-hydroxypropyl]urea
CID 124623537
1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-[(2S)-2-hydroxypropyl]urea
CID 124623536
N-[4-[(4-chlorophenyl)-cyanomethyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxybenzamide
CID 21483197
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]imidazo[1,2-a]pyridine-6-carboxamide
CID 56507758
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide
CID 46479777
2-chloro-N-(3,4-dichlorophenyl)-6-fluorobenzamide
CID 26085744
5-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55727016

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-2,6-difluorobenzamide (CID 40649204) is N-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-2,6-difluorobenzamide is N#C[C@@H](c1ccccc1)c1ccc(NC(=O)c2c(F)cccc2F)cc1Cl.
What is the InChIKey of N-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-2,6-difluorobenzamide?
The InChIKey is BDECDZCACHPQGM-INIZCTEOSA-N. The full InChI is InChI=1S/C21H13ClF2N2O/c22-17-11-14(26-21(27)20-18(23)7-4-8-19(20)24)9-10-15(17)16(12-25)13-5-2-1-3-6-13/h1-11,16H,(H,26,27)/t16-/m0/s1.
What are the key properties of N-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-2,6-difluorobenzamide?
N-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-2,6-difluorobenzamide has a molecular weight of 382.80 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 40649204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).