2-chloro-N-[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide

C26H23ClN6O — CID 118736139

IUPAC2-chloro-N-[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCc1cc2nc([C@H](CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3ccccc3)[nH]c2cc1C
InChIInChI=1S/C26H23ClN6O/c1-16-10-23-24(11-17(16)2)32-25(31-23)21(18-6-4-3-5-7-18)13-28-26(34)20-9-8-19(12-22(20)27)33-14-29-30-15-33/h3-12,14-15,21H,13H2,1-2H3,(H,28,34)(H,31,32)/t21-/m1/s1
InChIKeyDWWCPHPUDHFFPN-OAQYLSRUSA-N
MW470.96 g/mol
LogP4.98
Rot. Bonds6

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

2-chloro-N-[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide (PubChem CID 118736139) has the molecular formula C26H23ClN6O and a molecular weight of 470.96 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide
PubChem CID118736139
Molecular FormulaC26H23ClN6O
Molecular Weight470.96 g/mol
Exact Mass470.16
IUPAC Name2-chloro-N-[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCc1cc2nc([C@H](CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3ccccc3)[nH]c2cc1C
InChIInChI=1S/C26H23ClN6O/c1-16-10-23-24(11-17(16)2)32-25(31-23)21(18-6-4-3-5-7-18)13-28-26(34)20-9-8-19(12-22(20)27)33-14-29-30-15-33/h3-12,14-15,21H,13H2,1-2H3,(H,28,34)(H,31,32)/t21-/m1/s1
InChIKeyDWWCPHPUDHFFPN-OAQYLSRUSA-N
XLogP4.98
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 121407206
2-chloro-N-[2-(6-methyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 121407231
2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-6-methyl-4-(1,2,4-triazol-4-yl)benzamide
CID 121399296
2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(tetrazol-1-yl)benzamide
CID 121399226
2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(tetrazol-1-yl)benzamide
CID 121399173
2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121407242
tert-butyl N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamate
CID 140840685
2-chloro-N-[(2R)-2-(6-chloro-4-methyl-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-4-yl)benzamide
CID 121399195
2-chloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 118736120
2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-[4-(2-hydroxyethyl)imidazol-1-yl]benzamide
CID 137127672
2-chloro-N-[(1S)-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpropyl]benzamide
CID 1476306
3-[1-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]ethyl]benzoic acid
CID 121399172

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 2-chloro-N-[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide (CID 118736139) is 2-chloro-N-[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 2-chloro-N-[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide is Cc1cc2nc([C@H](CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3ccccc3)[nH]c2cc1C.
What is the InChIKey of 2-chloro-N-[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is DWWCPHPUDHFFPN-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H23ClN6O/c1-16-10-23-24(11-17(16)2)32-25(31-23)21(18-6-4-3-5-7-18)13-28-26(34)20-9-8-19(12-22(20)27)33-14-29-30-15-33/h3-12,14-15,21H,13H2,1-2H3,(H,28,34)(H,31,32)/t21-/m1/s1.
What are the key properties of 2-chloro-N-[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide?
2-chloro-N-[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 470.96 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 118736139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).