2-[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]phenyl]acetic acid

C28H23Cl3N6O4 — CID 121407212

About 2-[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]phenyl]acetic acid

2-[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]phenyl]acetic acid (PubChem CID 121407212) has the molecular formula C28H23Cl3N6O4 and a molecular weight of 613.89 g/mol. Its IUPAC name is 2-[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]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[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]phenyl]acetic acid
• PubChem CID: 121407212
• Molecular Formula: C28H23Cl3N6O4
• Molecular Weight: 613.89 g/mol
• Exact Mass: 612.08
• IUPAC Name: 2-[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]phenyl]acetic acid
• SMILES: COc1cc2nc(C(CNC(=O)c3c(Cl)cc(-n4cnc(C)n4)cc3Cl)c3cccc(CC(=O)O)c3)[nH]c2cc1Cl
• InChI: InChI=1S/C28H23Cl3N6O4/c1-14-33-13-37(36-14)17-8-20(30)26(21(31)9-17)28(40)32-12-18(16-5-3-4-15(6-16)7-25(38)39)27-34-22-10-19(29)24(41-2)11-23(22)35-27/h3-6,8-11,13,18H,7,12H2,1-2H3,(H,32,40)(H,34,35)(H,38,39)
• InChIKey: YUASWLMSNYNDAD-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 135.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.89
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[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]phenyl]acetic acid?

The IUPAC name of 2-[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]phenyl]acetic acid (CID 121407212) is 2-[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]phenyl]acetic acid.

What is the SMILES notation for 2-[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]phenyl]acetic acid?

The canonical SMILES for 2-[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]phenyl]acetic acid is COc1cc2nc(C(CNC(=O)c3c(Cl)cc(-n4cnc(C)n4)cc3Cl)c3cccc(CC(=O)O)c3)[nH]c2cc1Cl.

What is the InChIKey of 2-[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]phenyl]acetic acid?

The InChIKey is YUASWLMSNYNDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl3N6O4/c1-14-33-13-37(36-14)17-8-20(30)26(21(31)9-17)28(40)32-12-18(16-5-3-4-15(6-16)7-25(38)39)27-34-22-10-19(29)24(41-2)11-23(22)35-27/h3-6,8-11,13,18H,7,12H2,1-2H3,(H,32,40)(H,34,35)(H,38,39).

What are the key properties of 2-[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]phenyl]acetic acid?

2-[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]phenyl]acetic acid has a molecular weight of 613.89 g/mol, XLogP of 5.61, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]phenyl]acetic acid is sourced from PubChem (CID 121407212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).