4-[1-[3-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoyl]piperidin-4-yl]benzoic acid

C33H33FN4O4 — CID 143451995

IUPAC4-[1-[3-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoyl]piperidin-4-yl]benzoic acid
SMILESCC(C)(C)n1ncc(C(=O)Nc2cccc(C(=O)N3CCC(c4ccc(C(=O)O)cc4)CC3)c2)c1-c1ccc(F)cc1
InChIInChI=1S/C33H33FN4O4/c1-33(2,3)38-29(23-11-13-26(34)14-12-23)28(20-35-38)30(39)36-27-6-4-5-25(19-27)31(40)37-17-15-22(16-18-37)21-7-9-24(10-8-21)32(41)42/h4-14,19-20,22H,15-18H2,1-3H3,(H,36,39)(H,41,42)
InChIKeyODXBXIWDHIZOBD-UHFFFAOYSA-N
MW568.65 g/mol
LogP6.41
Rot. Bonds6

About 4-[1-[3-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoyl]piperidin-4-yl]benzoic acid

4-[1-[3-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoyl]piperidin-4-yl]benzoic acid (PubChem CID 143451995) has the molecular formula C33H33FN4O4 and a molecular weight of 568.65 g/mol. Its IUPAC name is 4-[1-[3-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoyl]piperidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[3-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoyl]piperidin-4-yl]benzoic acid
PubChem CID143451995
Molecular FormulaC33H33FN4O4
Molecular Weight568.65 g/mol
Exact Mass568.25
IUPAC Name4-[1-[3-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoyl]piperidin-4-yl]benzoic acid
SMILESCC(C)(C)n1ncc(C(=O)Nc2cccc(C(=O)N3CCC(c4ccc(C(=O)O)cc4)CC3)c2)c1-c1ccc(F)cc1
InChIInChI=1S/C33H33FN4O4/c1-33(2,3)38-29(23-11-13-26(34)14-12-23)28(20-35-38)30(39)36-27-6-4-5-25(19-27)31(40)37-17-15-22(16-18-37)21-7-9-24(10-8-21)32(41)42/h4-14,19-20,22H,15-18H2,1-3H3,(H,36,39)(H,41,42)
InChIKeyODXBXIWDHIZOBD-UHFFFAOYSA-N
XLogP6.41
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.65
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[[6-[[1-Tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indazol-1-yl]methyl]piperidin-1-yl]benzoic acid
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Ono-AE3-240
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5-cyclopropyl-1-[3-[2-fluoranyl-3-[(2~{R})-2-propylpiperidin-1-yl]carbonyl-phenyl]phenyl]pyrazole-4-carboxylic acid
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5-cyclopropyl-1-[3-[2-fluoro-3-[(2S)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylic acid
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5-Cyclopropyl-1-[3-[2-fluoro-3-(piperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid
CID 129024921
3-({[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 1287838
4-({[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 2360683
4-Methyl-3-[(1-phenyl-5-propylpyrazole-4-carbonyl)amino]benzoic acid
CID 118725460
2-[3-[(4-Methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]indazole-6-carboxylic acid
CID 102004339
1-[3-[3-(2-Propylpiperidine-1-carbonyl)phenyl]phenyl]-5-(2-pyridazin-3-ylcyclopropyl)pyrazole-4-carboxylic acid
CID 126754293
5-(1-Acetylpiperidin-4-yl)-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid
CID 129024717
2-[4-[4-[3-[[1-(4-Methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoylamino]phenyl]cyclohexyl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoyl]piperidin-4-yl]benzoic acid?
The IUPAC name of 4-[1-[3-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoyl]piperidin-4-yl]benzoic acid (CID 143451995) is 4-[1-[3-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoyl]piperidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-[3-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoyl]piperidin-4-yl]benzoic acid?
The canonical SMILES for 4-[1-[3-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoyl]piperidin-4-yl]benzoic acid is CC(C)(C)n1ncc(C(=O)Nc2cccc(C(=O)N3CCC(c4ccc(C(=O)O)cc4)CC3)c2)c1-c1ccc(F)cc1.
What is the InChIKey of 4-[1-[3-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoyl]piperidin-4-yl]benzoic acid?
The InChIKey is ODXBXIWDHIZOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN4O4/c1-33(2,3)38-29(23-11-13-26(34)14-12-23)28(20-35-38)30(39)36-27-6-4-5-25(19-27)31(40)37-17-15-22(16-18-37)21-7-9-24(10-8-21)32(41)42/h4-14,19-20,22H,15-18H2,1-3H3,(H,36,39)(H,41,42).
What are the key properties of 4-[1-[3-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoyl]piperidin-4-yl]benzoic acid?
4-[1-[3-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoyl]piperidin-4-yl]benzoic acid has a molecular weight of 568.65 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]benzoyl]piperidin-4-yl]benzoic acid is sourced from PubChem (CID 143451995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).