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

C25H21ClN6O — CID 121407231

IUPAC2-chloro-N-[2-(6-methyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCc1ccc2nc(C(CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3ccccc3)[nH]c2c1
InChIInChI=1S/C25H21ClN6O/c1-16-7-10-22-23(11-16)31-24(30-22)20(17-5-3-2-4-6-17)13-27-25(33)19-9-8-18(12-21(19)26)32-14-28-29-15-32/h2-12,14-15,20H,13H2,1H3,(H,27,33)(H,30,31)
InChIKeyYJEDLBBDZTWFRF-UHFFFAOYSA-N
MW456.94 g/mol
LogP4.67
Rot. Bonds6

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

2-chloro-N-[2-(6-methyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide (PubChem CID 121407231) has the molecular formula C25H21ClN6O and a molecular weight of 456.94 g/mol. Its IUPAC name is 2-chloro-N-[2-(6-methyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(6-methyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide
PubChem CID121407231
Molecular FormulaC25H21ClN6O
Molecular Weight456.94 g/mol
Exact Mass456.15
IUPAC Name2-chloro-N-[2-(6-methyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCc1ccc2nc(C(CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3ccccc3)[nH]c2c1
InChIInChI=1S/C25H21ClN6O/c1-16-7-10-22-23(11-16)31-24(30-22)20(17-5-3-2-4-6-17)13-27-25(33)19-9-8-18(12-21(19)26)32-14-28-29-15-32/h2-12,14-15,20H,13H2,1H3,(H,27,33)(H,30,31)
InChIKeyYJEDLBBDZTWFRF-UHFFFAOYSA-N
XLogP4.67
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.94
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 118736139
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-[(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-chloro-N-[(6-methyl-1H-benzimidazol-2-yl)-phenylmethyl]benzamide
CID 43890007
2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(tetrazol-1-yl)benzamide
CID 121399173
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)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121407242
2,4-dichloro-N-[(1R)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]benzamide
CID 1474183
[2-(6-methyl-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]carbamic acid
CID 137108828
4-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)-phenylmethyl]benzamide
CID 43889998
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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(6-methyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 2-chloro-N-[2-(6-methyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide (CID 121407231) is 2-chloro-N-[2-(6-methyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[2-(6-methyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 2-chloro-N-[2-(6-methyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide is Cc1ccc2nc(C(CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3ccccc3)[nH]c2c1.
What is the InChIKey of 2-chloro-N-[2-(6-methyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is YJEDLBBDZTWFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6O/c1-16-7-10-22-23(11-16)31-24(30-22)20(17-5-3-2-4-6-17)13-27-25(33)19-9-8-18(12-21(19)26)32-14-28-29-15-32/h2-12,14-15,20H,13H2,1H3,(H,27,33)(H,30,31).
What are the key properties of 2-chloro-N-[2-(6-methyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide?
2-chloro-N-[2-(6-methyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 456.94 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(6-methyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 121407231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).