3-[1-[5-chloro-2-oxo-3-[4-(piperidine-1-carbonyl)phenyl]benzimidazol-1-yl]cyclopropyl]benzoic acid

C29H26ClN3O4 — CID 172632961

About 3-[1-[5-chloro-2-oxo-3-[4-(piperidine-1-carbonyl)phenyl]benzimidazol-1-yl]cyclopropyl]benzoic acid

3-[1-[5-chloro-2-oxo-3-[4-(piperidine-1-carbonyl)phenyl]benzimidazol-1-yl]cyclopropyl]benzoic acid (PubChem CID 172632961) has the molecular formula C29H26ClN3O4 and a molecular weight of 516.00 g/mol. Its IUPAC name is 3-[1-[5-chloro-2-oxo-3-[4-(piperidine-1-carbonyl)phenyl]benzimidazol-1-yl]cyclopropyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[1-[5-chloro-2-oxo-3-[4-(piperidine-1-carbonyl)phenyl]benzimidazol-1-yl]cyclopropyl]benzoic acid
• PubChem CID: 172632961
• Molecular Formula: C29H26ClN3O4
• Molecular Weight: 516.00 g/mol
• Exact Mass: 515.16
• IUPAC Name: 3-[1-[5-chloro-2-oxo-3-[4-(piperidine-1-carbonyl)phenyl]benzimidazol-1-yl]cyclopropyl]benzoic acid
• SMILES: O=C(O)c1cccc(C2(n3c(=O)n(-c4ccc(C(=O)N5CCCCC5)cc4)c4cc(Cl)ccc43)CC2)c1
• InChI: InChI=1S/C29H26ClN3O4/c30-22-9-12-24-25(18-22)32(23-10-7-19(8-11-23)26(34)31-15-2-1-3-16-31)28(37)33(24)29(13-14-29)21-6-4-5-20(17-21)27(35)36/h4-12,17-18H,1-3,13-16H2,(H,35,36)
• InChIKey: YGDFLFMDSATYQH-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 84.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.00
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-chloro-2-oxo-3-[4-(piperidine-1-carbonyl)phenyl]benzimidazol-1-yl]cyclopropyl]benzoic acid?

The IUPAC name of 3-[1-[5-chloro-2-oxo-3-[4-(piperidine-1-carbonyl)phenyl]benzimidazol-1-yl]cyclopropyl]benzoic acid (CID 172632961) is 3-[1-[5-chloro-2-oxo-3-[4-(piperidine-1-carbonyl)phenyl]benzimidazol-1-yl]cyclopropyl]benzoic acid.

What is the SMILES notation for 3-[1-[5-chloro-2-oxo-3-[4-(piperidine-1-carbonyl)phenyl]benzimidazol-1-yl]cyclopropyl]benzoic acid?

The canonical SMILES for 3-[1-[5-chloro-2-oxo-3-[4-(piperidine-1-carbonyl)phenyl]benzimidazol-1-yl]cyclopropyl]benzoic acid is O=C(O)c1cccc(C2(n3c(=O)n(-c4ccc(C(=O)N5CCCCC5)cc4)c4cc(Cl)ccc43)CC2)c1.

What is the InChIKey of 3-[1-[5-chloro-2-oxo-3-[4-(piperidine-1-carbonyl)phenyl]benzimidazol-1-yl]cyclopropyl]benzoic acid?

The InChIKey is YGDFLFMDSATYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O4/c30-22-9-12-24-25(18-22)32(23-10-7-19(8-11-23)26(34)31-15-2-1-3-16-31)28(37)33(24)29(13-14-29)21-6-4-5-20(17-21)27(35)36/h4-12,17-18H,1-3,13-16H2,(H,35,36).

What are the key properties of 3-[1-[5-chloro-2-oxo-3-[4-(piperidine-1-carbonyl)phenyl]benzimidazol-1-yl]cyclopropyl]benzoic acid?

3-[1-[5-chloro-2-oxo-3-[4-(piperidine-1-carbonyl)phenyl]benzimidazol-1-yl]cyclopropyl]benzoic acid has a molecular weight of 516.00 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[5-chloro-2-oxo-3-[4-(piperidine-1-carbonyl)phenyl]benzimidazol-1-yl]cyclopropyl]benzoic acid is sourced from PubChem (CID 172632961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).