4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid

C31H28ClN7O3 — CID 123265100

About 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid

4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid (PubChem CID 123265100) has the molecular formula C31H28ClN7O3 and a molecular weight of 582.06 g/mol. Its IUPAC name is 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid
• PubChem CID: 123265100
• Molecular Formula: C31H28ClN7O3
• Molecular Weight: 582.06 g/mol
• Exact Mass: 581.19
• IUPAC Name: 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid
• SMILES: O=C(O)c1ccc(-c2cnc(C3C(c4ccccc4)CCCN3C(=O)CCc3cc(Cl)ccc3-n3cnnn3)[nH]2)cc1
• InChI: InChI=1S/C31H28ClN7O3/c32-24-13-14-27(39-19-34-36-37-39)23(17-24)12-15-28(40)38-16-4-7-25(20-5-2-1-3-6-20)29(38)30-33-18-26(35-30)21-8-10-22(11-9-21)31(41)42/h1-3,5-6,8-11,13-14,17-19,25,29H,4,7,12,15-16H2,(H,33,35)(H,41,42)
• InChIKey: ZIAUWCXDWWCKTJ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 129.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.06
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid?

The IUPAC name of 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid (CID 123265100) is 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid.

What is the SMILES notation for 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid?

The canonical SMILES for 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid is O=C(O)c1ccc(-c2cnc(C3C(c4ccccc4)CCCN3C(=O)CCc3cc(Cl)ccc3-n3cnnn3)[nH]2)cc1.

What is the InChIKey of 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid?

The InChIKey is ZIAUWCXDWWCKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN7O3/c32-24-13-14-27(39-19-34-36-37-39)23(17-24)12-15-28(40)38-16-4-7-25(20-5-2-1-3-6-20)29(38)30-33-18-26(35-30)21-8-10-22(11-9-21)31(41)42/h1-3,5-6,8-11,13-14,17-19,25,29H,4,7,12,15-16H2,(H,33,35)(H,41,42).

What are the key properties of 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid?

4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid has a molecular weight of 582.06 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]-3-phenylpiperidin-2-yl]-1H-imidazol-5-yl]benzoic acid is sourced from PubChem (CID 123265100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).