4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluoro-3-methylphenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid

C31H27ClFN5O4 — CID 148551699

About 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluoro-3-methylphenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid

4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluoro-3-methylphenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid (PubChem CID 148551699) has the molecular formula C31H27ClFN5O4 and a molecular weight of 588.04 g/mol. Its IUPAC name is 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluoro-3-methylphenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluoro-3-methylphenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid
• PubChem CID: 148551699
• Molecular Formula: C31H27ClFN5O4
• Molecular Weight: 588.04 g/mol
• Exact Mass: 587.17
• IUPAC Name: 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluoro-3-methylphenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid
• SMILES: Cc1cc(C2CCCN(C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)C2C(=O)Cc2ccc(C(=O)O)cc2)ccc1F
• InChI: InChI=1S/C31H27ClFN5O4/c1-19-15-22(8-11-26(19)33)25-3-2-14-37(30(25)28(39)16-20-4-6-21(7-5-20)31(41)42)29(40)13-9-23-17-24(32)10-12-27(23)38-18-34-35-36-38/h4-13,15,17-18,25,30H,2-3,14,16H2,1H3,(H,41,42)/b13-9+
• InChIKey: MTGVRBQLUQJIDP-UKTHLTGXSA-N
• XLogP: 5.06
• TPSA: 118.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.04
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluoro-3-methylphenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid?

The IUPAC name of 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluoro-3-methylphenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid (CID 148551699) is 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluoro-3-methylphenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid.

What is the SMILES notation for 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluoro-3-methylphenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid?

The canonical SMILES for 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluoro-3-methylphenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid is Cc1cc(C2CCCN(C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)C2C(=O)Cc2ccc(C(=O)O)cc2)ccc1F.

What is the InChIKey of 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluoro-3-methylphenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid?

The InChIKey is MTGVRBQLUQJIDP-UKTHLTGXSA-N. The full InChI is InChI=1S/C31H27ClFN5O4/c1-19-15-22(8-11-26(19)33)25-3-2-14-37(30(25)28(39)16-20-4-6-21(7-5-20)31(41)42)29(40)13-9-23-17-24(32)10-12-27(23)38-18-34-35-36-38/h4-13,15,17-18,25,30H,2-3,14,16H2,1H3,(H,41,42)/b13-9+.

What are the key properties of 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluoro-3-methylphenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid?

4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluoro-3-methylphenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid has a molecular weight of 588.04 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluoro-3-methylphenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 148551699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).