2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-(2-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide

C26H22ClFN6O — CID 122192970

IUPAC2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-(2-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCc1cc2nc([C@@H](CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3ccccc3F)[nH]c2cc1C
InChIInChI=1S/C26H22ClFN6O/c1-15-9-23-24(10-16(15)2)33-25(32-23)20(18-5-3-4-6-22(18)28)12-29-26(35)19-8-7-17(11-21(19)27)34-13-30-31-14-34/h3-11,13-14,20H,12H2,1-2H3,(H,29,35)(H,32,33)/t20-/m0/s1
InChIKeyBYYAUHMMRCCKIM-FQEVSTJZSA-N
MW488.95 g/mol
LogP5.11
Rot. Bonds6

About 2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-(2-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide

2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-(2-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide (PubChem CID 122192970) has the molecular formula C26H22ClFN6O and a molecular weight of 488.95 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-(2-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-(2-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
PubChem CID122192970
Molecular FormulaC26H22ClFN6O
Molecular Weight488.95 g/mol
Exact Mass488.15
IUPAC Name2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-(2-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCc1cc2nc([C@@H](CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3ccccc3F)[nH]c2cc1C
InChIInChI=1S/C26H22ClFN6O/c1-15-9-23-24(10-16(15)2)33-25(32-23)20(18-5-3-4-6-22(18)28)12-29-26(35)19-8-7-17(11-21(19)27)34-13-30-31-14-34/h3-11,13-14,20H,12H2,1-2H3,(H,29,35)(H,32,33)/t20-/m0/s1
InChIKeyBYYAUHMMRCCKIM-FQEVSTJZSA-N
XLogP5.11
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.95
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-Dichloro-N-[(2r)-2-(5,6-Dimethyl-1h-Benzimidazol-2-Yl)-2-Phenylethyl]-4-(4h-1,2,4-Triazol-4-Yl)benzamide
CID 91799239
1-[(4-chloro-2-fluorophenyl)methyl]-N-[(1R)-1-phenylpropyl]benzimidazole-5-carboxamide
CID 44132174
N-[(2-chlorophenyl)methyl]-1-(3-methylphenyl)-1H-1,3-benzodiazole-5-carboxamide
CID 3614184
5H-1-benzazepin-5-ylidene acetamide, 1o
CID 44520865
3-chloro-N-((1R,2S)-2-(4-(2-((dimethylamino)methyl)-1H-imidazol-1-yl)benzamido)cyclohexyl)-1H-indole-6-carboxamide
CID 11477894
1-[(3-chloro-4-fluorophenyl)methyl]-N-[(1R)-1-phenylpropyl]benzimidazole-5-carboxamide
CID 44132346
1-[(2-chlorophenyl)methyl]-2-methyl-N-[(1R)-1-phenylpropyl]benzimidazole-5-carboxamide
CID 44133328
(E)-N-(6-((1H-1,2,4-triazol-1-yl)methyl)-1-(cis-4-(isopropylcarbamoyl)cyclohexyl)-1H-benzo[d]imidazol-2(3H)-ylidene)-4-fluorobenzamide
CID 56654475
2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 118736138
2,6-dichloro-N-[(2S)-2-(3-fluorophenyl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121399230
2,6-dichloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121399237
CID 121399265
CID 121399265

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-(2-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-(2-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide (CID 122192970) is 2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-(2-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-(2-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-(2-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide is Cc1cc2nc([C@@H](CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3ccccc3F)[nH]c2cc1C.
What is the InChIKey of 2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-(2-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is BYYAUHMMRCCKIM-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H22ClFN6O/c1-15-9-23-24(10-16(15)2)33-25(32-23)20(18-5-3-4-6-22(18)28)12-29-26(35)19-8-7-17(11-21(19)27)34-13-30-31-14-34/h3-11,13-14,20H,12H2,1-2H3,(H,29,35)(H,32,33)/t20-/m0/s1.
What are the key properties of 2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-(2-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide?
2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-(2-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 488.95 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-(2-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 122192970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).