4-[4-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carbonyl]benzoic acid

C30H24F4N4O4 — CID 25117577

IUPAC4-[4-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)N2CCC(c3ccc(NC(=O)c4cn(-c5ccc(F)cc5)nc4C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C30H24F4N4O4/c31-22-7-11-24(12-8-22)38-17-25(26(36-38)30(32,33)34)27(39)35-23-9-5-18(6-10-23)19-13-15-37(16-14-19)28(40)20-1-3-21(4-2-20)29(41)42/h1-12,17,19H,13-16H2,(H,35,39)(H,41,42)
InChIKeyFALUITWHZGVUSX-UHFFFAOYSA-N
MW580.54 g/mol
LogP6.00
Rot. Bonds6

About 4-[4-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carbonyl]benzoic acid

4-[4-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carbonyl]benzoic acid (PubChem CID 25117577) has the molecular formula C30H24F4N4O4 and a molecular weight of 580.54 g/mol. Its IUPAC name is 4-[4-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carbonyl]benzoic acid
PubChem CID25117577
Molecular FormulaC30H24F4N4O4
Molecular Weight580.54 g/mol
Exact Mass580.17
IUPAC Name4-[4-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)N2CCC(c3ccc(NC(=O)c4cn(-c5ccc(F)cc5)nc4C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C30H24F4N4O4/c31-22-7-11-24(12-8-22)38-17-25(26(36-38)30(32,33)34)27(39)35-23-9-5-18(6-10-23)19-13-15-37(16-14-19)28(40)20-1-3-21(4-2-20)29(41)42/h1-12,17,19H,13-16H2,(H,35,39)(H,41,42)
InChIKeyFALUITWHZGVUSX-UHFFFAOYSA-N
XLogP6.00
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.54
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carbonyl]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-[4-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carbonyl]benzoic acid?
The IUPAC name of 4-[4-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carbonyl]benzoic acid (CID 25117577) is 4-[4-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 4-[4-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carbonyl]benzoic acid?
The canonical SMILES for 4-[4-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carbonyl]benzoic acid is O=C(O)c1ccc(C(=O)N2CCC(c3ccc(NC(=O)c4cn(-c5ccc(F)cc5)nc4C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carbonyl]benzoic acid?
The InChIKey is FALUITWHZGVUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F4N4O4/c31-22-7-11-24(12-8-22)38-17-25(26(36-38)30(32,33)34)27(39)35-23-9-5-18(6-10-23)19-13-15-37(16-14-19)28(40)20-1-3-21(4-2-20)29(41)42/h1-12,17,19H,13-16H2,(H,35,39)(H,41,42).
What are the key properties of 4-[4-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carbonyl]benzoic acid?
4-[4-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carbonyl]benzoic acid has a molecular weight of 580.54 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 25117577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).