4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidine-1-carboxylic acid

C32H29ClN6O2 — CID 118695917

About 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidine-1-carboxylic acid

4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidine-1-carboxylic acid (PubChem CID 118695917) has the molecular formula C32H29ClN6O2 and a molecular weight of 565.08 g/mol. Its IUPAC name is 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidine-1-carboxylic acid
• PubChem CID: 118695917
• Molecular Formula: C32H29ClN6O2
• Molecular Weight: 565.08 g/mol
• Exact Mass: 564.20
• IUPAC Name: 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidine-1-carboxylic acid
• SMILES: O=C(O)N1CCC(c2cccc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)cn3)c2)CC1
• InChI: InChI=1S/C32H29ClN6O2/c33-27-10-12-31(39-21-35-36-37-39)29(19-27)26-9-11-30(34-20-26)28(17-22-5-2-1-3-6-22)25-8-4-7-24(18-25)23-13-15-38(16-14-23)32(40)41/h1-12,18-21,23,28H,13-17H2,(H,40,41)
• InChIKey: ZJUZATWSCQAWIU-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 97.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.08
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidine-1-carboxylic acid (CID 118695917) is 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(c2cccc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)cn3)c2)CC1.

What is the InChIKey of 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidine-1-carboxylic acid?

The InChIKey is ZJUZATWSCQAWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN6O2/c33-27-10-12-31(39-21-35-36-37-39)29(19-27)26-9-11-30(34-20-26)28(17-22-5-2-1-3-6-22)25-8-4-7-24(18-25)23-13-15-38(16-14-23)32(40)41/h1-12,18-21,23,28H,13-17H2,(H,40,41).

What are the key properties of 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidine-1-carboxylic acid?

4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidine-1-carboxylic acid has a molecular weight of 565.08 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 118695917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).