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

C30H25ClFN5O4 — CID 146750126

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

4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid (PubChem CID 146750126) has the molecular formula C30H25ClFN5O4 and a molecular weight of 574.01 g/mol. Its IUPAC name is 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)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-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid
• PubChem CID: 146750126
• Molecular Formula: C30H25ClFN5O4
• Molecular Weight: 574.01 g/mol
• Exact Mass: 573.16
• IUPAC Name: 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid
• SMILES: O=C(O)c1ccc(CC(=O)C2C(c3ccc(F)cc3)CCCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
• InChI: InChI=1S/C30H25ClFN5O4/c31-23-10-13-26(37-18-33-34-35-37)22(17-23)9-14-28(39)36-15-1-2-25(20-7-11-24(32)12-8-20)29(36)27(38)16-19-3-5-21(6-4-19)30(40)41/h3-14,17-18,25,29H,1-2,15-16H2,(H,40,41)/b14-9+
• InChIKey: RNAZCAKIDOTGST-NTEUORMPSA-N
• XLogP: 4.75
• TPSA: 118.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.01
LogP ≤ 5	4.75
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-fluorophenyl)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-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid (CID 146750126) is 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)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-fluorophenyl)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-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid is O=C(O)c1ccc(CC(=O)C2C(c3ccc(F)cc3)CCCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.

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

The InChIKey is RNAZCAKIDOTGST-NTEUORMPSA-N. The full InChI is InChI=1S/C30H25ClFN5O4/c31-23-10-13-26(37-18-33-34-35-37)22(17-23)9-14-28(39)36-15-1-2-25(20-7-11-24(32)12-8-20)29(36)27(38)16-19-3-5-21(6-4-19)30(40)41/h3-14,17-18,25,29H,1-2,15-16H2,(H,40,41)/b14-9+.

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

4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid has a molecular weight of 574.01 g/mol, XLogP of 4.75, 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-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 146750126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).