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

C26H21Cl2FN6O — CID 121399195

IUPAC2-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
SMILESCc1cc(Cl)cc2[nH]c([C@@H](CNC(=O)c3ccc(-n4cnnc4C)cc3Cl)c3cccc(F)c3)nc12
InChIInChI=1S/C26H21Cl2FN6O/c1-14-8-17(27)10-23-24(14)33-25(32-23)21(16-4-3-5-18(29)9-16)12-30-26(36)20-7-6-19(11-22(20)28)35-13-31-34-15(35)2/h3-11,13,21H,12H2,1-2H3,(H,30,36)(H,32,33)/t21-/m0/s1
InChIKeyCUXBIJZAYGUAFB-NRFANRHFSA-N
MW523.40 g/mol
LogP5.77
Rot. Bonds6

About 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

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 (PubChem CID 121399195) has the molecular formula C26H21Cl2FN6O and a molecular weight of 523.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID121399195
Molecular FormulaC26H21Cl2FN6O
Molecular Weight523.40 g/mol
Exact Mass522.11
IUPAC Name2-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
SMILESCc1cc(Cl)cc2[nH]c([C@@H](CNC(=O)c3ccc(-n4cnnc4C)cc3Cl)c3cccc(F)c3)nc12
InChIInChI=1S/C26H21Cl2FN6O/c1-14-8-17(27)10-23-24(14)33-25(32-23)21(16-4-3-5-18(29)9-16)12-30-26(36)20-7-6-19(11-22(20)28)35-13-31-34-15(35)2/h3-11,13,21H,12H2,1-2H3,(H,30,36)(H,32,33)/t21-/m0/s1
InChIKeyCUXBIJZAYGUAFB-NRFANRHFSA-N
XLogP5.77
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.40
LogP ≤ 55.77
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
5H-1-benzazepin-5-ylidene acetamide, 1o
CID 44520865
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
2,6-dichloro-N-[(2R)-2-(3-fluorophenyl)-2-(2-methyl-3H-benzimidazol-5-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121399281
2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridin-3-ylethyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 121399295
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]-6-fluoro-4-(1,2,4-triazol-4-yl)benzamide
CID 121399308
2,6-dichloro-N-[(2S)-2-(7-fluoro-2-methyl-3H-benzimidazol-5-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121407232
2,6-dichloro-N-[(2R)-2-(6-chloro-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121407246

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Cl)cc2[nH]c([C@@H](CNC(=O)c3ccc(-n4cnnc4C)cc3Cl)c3cccc(F)c3)nc12.
What is the InChIKey of 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?
The InChIKey is CUXBIJZAYGUAFB-NRFANRHFSA-N. The full InChI is InChI=1S/C26H21Cl2FN6O/c1-14-8-17(27)10-23-24(14)33-25(32-23)21(16-4-3-5-18(29)9-16)12-30-26(36)20-7-6-19(11-22(20)28)35-13-31-34-15(35)2/h3-11,13,21H,12H2,1-2H3,(H,30,36)(H,32,33)/t21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 523.40 g/mol, XLogP of 5.77, 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-(6-chloro-4-methyl-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 121399195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).