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

C30H25ClFN5O4 — CID 158392364

IUPAC4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(3-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid
SMILESO=C(O)c1ccc(CC(=O)C2C(c3cccc(F)c3)CCCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIInChI=1S/C30H25ClFN5O4/c31-23-11-12-26(37-18-33-34-35-37)22(16-23)10-13-28(39)36-14-2-5-25(21-3-1-4-24(32)17-21)29(36)27(38)15-19-6-8-20(9-7-19)30(40)41/h1,3-4,6-13,16-18,25,29H,2,5,14-15H2,(H,40,41)/b13-10+
InChIKeyKSIOQXYYHWGPKC-JLHYYAGUSA-N
MW574.01 g/mol
LogP4.75
Rot. Bonds8

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

4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(3-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid (PubChem CID 158392364) 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-(3-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(3-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid
PubChem CID158392364
Molecular FormulaC30H25ClFN5O4
Molecular Weight574.01 g/mol
Exact Mass573.16
IUPAC Name4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(3-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid
SMILESO=C(O)c1ccc(CC(=O)C2C(c3cccc(F)c3)CCCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIInChI=1S/C30H25ClFN5O4/c31-23-11-12-26(37-18-33-34-35-37)22(16-23)10-13-28(39)36-14-2-5-25(21-3-1-4-24(32)17-21)29(36)27(38)15-19-6-8-20(9-7-19)30(40)41/h1,3-4,6-13,16-18,25,29H,2,5,14-15H2,(H,40,41)/b13-10+
InChIKeyKSIOQXYYHWGPKC-JLHYYAGUSA-N
XLogP4.75
TPSA118.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.01
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(3-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-(3-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid (CID 158392364) is 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(3-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-(3-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-(3-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid is O=C(O)c1ccc(CC(=O)C2C(c3cccc(F)c3)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-(3-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid?
The InChIKey is KSIOQXYYHWGPKC-JLHYYAGUSA-N. The full InChI is InChI=1S/C30H25ClFN5O4/c31-23-11-12-26(37-18-33-34-35-37)22(16-23)10-13-28(39)36-14-2-5-25(21-3-1-4-24(32)17-21)29(36)27(38)15-19-6-8-20(9-7-19)30(40)41/h1,3-4,6-13,16-18,25,29H,2,5,14-15H2,(H,40,41)/b13-10+.
What are the key properties of 4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(3-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid?
4-[2-[1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(3-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-(3-fluorophenyl)piperidin-2-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 158392364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).