2,6-dichloro-N-[(2R)-2-(6-chloro-4-methyl-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

C26H20Cl3FN6O — CID 122192990

IUPAC2,6-dichloro-N-[(2R)-2-(6-chloro-4-methyl-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
SMILESCc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3nc4c(C)cc(Cl)cc4[nH]3)c(Cl)c2)n1
InChIInChI=1S/C26H20Cl3FN6O/c1-13-6-16(27)8-22-24(13)34-25(33-22)19(15-4-3-5-17(30)7-15)11-31-26(37)23-20(28)9-18(10-21(23)29)36-12-32-14(2)35-36/h3-10,12,19H,11H2,1-2H3,(H,31,37)(H,33,34)/t19-/m0/s1
InChIKeyGUQYDHZACNNLCK-IBGZPJMESA-N
MW557.84 g/mol
LogP6.42
Rot. Bonds6

About 2,6-dichloro-N-[(2R)-2-(6-chloro-4-methyl-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

2,6-dichloro-N-[(2R)-2-(6-chloro-4-methyl-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (PubChem CID 122192990) has the molecular formula C26H20Cl3FN6O and a molecular weight of 557.84 g/mol. Its IUPAC name is 2,6-dichloro-N-[(2R)-2-(6-chloro-4-methyl-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[(2R)-2-(6-chloro-4-methyl-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
PubChem CID122192990
Molecular FormulaC26H20Cl3FN6O
Molecular Weight557.84 g/mol
Exact Mass556.07
IUPAC Name2,6-dichloro-N-[(2R)-2-(6-chloro-4-methyl-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
SMILESCc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3nc4c(C)cc(Cl)cc4[nH]3)c(Cl)c2)n1
InChIInChI=1S/C26H20Cl3FN6O/c1-13-6-16(27)8-22-24(13)34-25(33-22)19(15-4-3-5-17(30)7-15)11-31-26(37)23-20(28)9-18(10-21(23)29)36-12-32-14(2)35-36/h3-10,12,19H,11H2,1-2H3,(H,31,37)(H,33,34)/t19-/m0/s1
InChIKeyGUQYDHZACNNLCK-IBGZPJMESA-N
XLogP6.42
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.84
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-dichloro-N-[(2R)-2-(3-fluorophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121399253
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
2,6-dichloro-N-[2-(3-fluorophenyl)-2-(3-oxo-4H-quinoxalin-2-yl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 134215610
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
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
2,6-dichloro-N-[(2R)-2-(8-fluoro-3,5-dimethyl-4-oxoquinazolin-2-yl)-2-pyridin-3-ylethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121399094
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
2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(tetrazol-1-yl)benzamide
CID 121399173
2-chloro-N-[(2R)-2-(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-[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-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-[2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-6-oxo-3-pyridinyl)benzamide
CID 137304246

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(2R)-2-(6-chloro-4-methyl-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The IUPAC name of 2,6-dichloro-N-[(2R)-2-(6-chloro-4-methyl-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (CID 122192990) is 2,6-dichloro-N-[(2R)-2-(6-chloro-4-methyl-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for 2,6-dichloro-N-[(2R)-2-(6-chloro-4-methyl-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for 2,6-dichloro-N-[(2R)-2-(6-chloro-4-methyl-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3nc4c(C)cc(Cl)cc4[nH]3)c(Cl)c2)n1.
What is the InChIKey of 2,6-dichloro-N-[(2R)-2-(6-chloro-4-methyl-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The InChIKey is GUQYDHZACNNLCK-IBGZPJMESA-N. The full InChI is InChI=1S/C26H20Cl3FN6O/c1-13-6-16(27)8-22-24(13)34-25(33-22)19(15-4-3-5-17(30)7-15)11-31-26(37)23-20(28)9-18(10-21(23)29)36-12-32-14(2)35-36/h3-10,12,19H,11H2,1-2H3,(H,31,37)(H,33,34)/t19-/m0/s1.
What are the key properties of 2,6-dichloro-N-[(2R)-2-(6-chloro-4-methyl-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
2,6-dichloro-N-[(2R)-2-(6-chloro-4-methyl-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide has a molecular weight of 557.84 g/mol, XLogP of 6.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[(2R)-2-(6-chloro-4-methyl-1H-benzimidazol-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 122192990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).