2-[3-(3-fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]cyclopentylidene]acetic acid

C27H31F2NO4S — CID 70155882

IUPAC2-[3-(3-fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]cyclopentylidene]acetic acid
SMILESO=C(O)C=C1CC(CN2CCC(CCS(=O)(=O)c3ccc(F)cc3)CC2)C(c2cccc(F)c2)C1
InChIInChI=1S/C27H31F2NO4S/c28-23-4-6-25(7-5-23)35(33,34)13-10-19-8-11-30(12-9-19)18-22-14-20(16-27(31)32)15-26(22)21-2-1-3-24(29)17-21/h1-7,16-17,19,22,26H,8-15,18H2,(H,31,32)
InChIKeyMJGOCMHIBZCKAY-UHFFFAOYSA-N
MW503.61 g/mol
LogP5.05
Rot. Bonds8

About 2-[3-(3-fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]cyclopentylidene]acetic acid

2-[3-(3-fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]cyclopentylidene]acetic acid (PubChem CID 70155882) has the molecular formula C27H31F2NO4S and a molecular weight of 503.61 g/mol. Its IUPAC name is 2-[3-(3-fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]cyclopentylidene]acetic acid.

Molecular Properties

Compound Name2-[3-(3-fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]cyclopentylidene]acetic acid
PubChem CID70155882
Molecular FormulaC27H31F2NO4S
Molecular Weight503.61 g/mol
Exact Mass503.19
IUPAC Name2-[3-(3-fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]cyclopentylidene]acetic acid
SMILESO=C(O)C=C1CC(CN2CCC(CCS(=O)(=O)c3ccc(F)cc3)CC2)C(c2cccc(F)c2)C1
InChIInChI=1S/C27H31F2NO4S/c28-23-4-6-25(7-5-23)35(33,34)13-10-19-8-11-30(12-9-19)18-22-14-20(16-27(31)32)15-26(22)21-2-1-3-24(29)17-21/h1-7,16-17,19,22,26H,8-15,18H2,(H,31,32)
InChIKeyMJGOCMHIBZCKAY-UHFFFAOYSA-N
XLogP5.05
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(3-fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]cyclopentylidene]acetic 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 2-[3-(3-fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]cyclopentylidene]acetic acid?
The IUPAC name of 2-[3-(3-fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]cyclopentylidene]acetic acid (CID 70155882) is 2-[3-(3-fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]cyclopentylidene]acetic acid.
What is the SMILES notation for 2-[3-(3-fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]cyclopentylidene]acetic acid?
The canonical SMILES for 2-[3-(3-fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]cyclopentylidene]acetic acid is O=C(O)C=C1CC(CN2CCC(CCS(=O)(=O)c3ccc(F)cc3)CC2)C(c2cccc(F)c2)C1.
What is the InChIKey of 2-[3-(3-fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]cyclopentylidene]acetic acid?
The InChIKey is MJGOCMHIBZCKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2NO4S/c28-23-4-6-25(7-5-23)35(33,34)13-10-19-8-11-30(12-9-19)18-22-14-20(16-27(31)32)15-26(22)21-2-1-3-24(29)17-21/h1-7,16-17,19,22,26H,8-15,18H2,(H,31,32).
What are the key properties of 2-[3-(3-fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]cyclopentylidene]acetic acid?
2-[3-(3-fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]cyclopentylidene]acetic acid has a molecular weight of 503.61 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-fluorophenyl)-4-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]cyclopentylidene]acetic acid is sourced from PubChem (CID 70155882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).