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

C27H21Cl3N6O4 — CID 121399172

About 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

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 (PubChem CID 121399172) has the molecular formula C27H21Cl3N6O4 and a molecular weight of 599.86 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 121399172
• Molecular Formula: C27H21Cl3N6O4
• Molecular Weight: 599.86 g/mol
• Exact Mass: 598.07
• IUPAC Name: 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
• SMILES: COc1cc2nc(C(CNC(=O)c3c(Cl)cc(-n4cnc(C)n4)cc3Cl)c3cccc(C(=O)O)c3)[nH]c2cc1Cl
• InChI: InChI=1S/C27H21Cl3N6O4/c1-13-32-12-36(35-13)16-7-19(29)24(20(30)8-16)26(37)31-11-17(14-4-3-5-15(6-14)27(38)39)25-33-21-9-18(28)23(40-2)10-22(21)34-25/h3-10,12,17H,11H2,1-2H3,(H,31,37)(H,33,34)(H,38,39)
• InChIKey: FWXOUKKBTCPZMH-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 135.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.86
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc2nc(C(CNC(=O)c3c(Cl)cc(-n4cnc(C)n4)cc3Cl)c3cccc(C(=O)O)c3)[nH]c2cc1Cl.

What is the InChIKey of 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?

The InChIKey is FWXOUKKBTCPZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl3N6O4/c1-13-32-12-36(35-13)16-7-19(29)24(20(30)8-16)26(37)31-11-17(14-4-3-5-15(6-14)27(38)39)25-33-21-9-18(28)23(40-2)10-22(21)34-25/h3-10,12,17H,11H2,1-2H3,(H,31,37)(H,33,34)(H,38,39).

What are the key properties of 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?

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 has a molecular weight of 599.86 g/mol, XLogP of 5.68, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 121399172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).