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

C23H21F3N4O3 — CID 174620569

IUPAC4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carboxylic acid
SMILESO=C(Nc1ccc(C2CCN(C(=O)O)CC2)cc1)c1cn(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C23H21F3N4O3/c24-23(25,26)20-19(14-30(28-20)18-4-2-1-3-5-18)21(31)27-17-8-6-15(7-9-17)16-10-12-29(13-11-16)22(32)33/h1-9,14,16H,10-13H2,(H,27,31)(H,32,33)
InChIKeyAUQHGJXHQAKBFQ-UHFFFAOYSA-N
MW458.44 g/mol
LogP5.00
Rot. Bonds4

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

4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carboxylic acid (PubChem CID 174620569) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is 4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carboxylic acid
PubChem CID174620569
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC Name4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carboxylic acid
SMILESO=C(Nc1ccc(C2CCN(C(=O)O)CC2)cc1)c1cn(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C23H21F3N4O3/c24-23(25,26)20-19(14-30(28-20)18-4-2-1-3-5-18)21(31)27-17-8-6-15(7-9-17)16-10-12-29(13-11-16)22(32)33/h1-9,14,16H,10-13H2,(H,27,31)(H,32,33)
InChIKeyAUQHGJXHQAKBFQ-UHFFFAOYSA-N
XLogP5.00
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.44
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carboxylic acid
CID 66738687
(3S)-3-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]pyrrolidine-1-carboxylic acid
CID 149432390
1-phenyl-N-[2-[[4-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 66687095
4-benzamido-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide
CID 66687134
N-ethyl-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 71131088
N-[4-oxo-4-(3-pyridin-3-ylpyrrolidin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 160718695
1-phenyl-N-[4-[1-[4-(trifluoromethyl)-1H-pyrrole-2-carbonyl]piperidin-4-yl]phenyl]-1,2,4-triazole-3-carboxamide
CID 171681379
N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]morpholine-4-carboxamide
CID 66687037
4-(cyclohexanecarbonylamino)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide
CID 66694052
N-[4-[1-(5-methyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 171681203
tert-butyl N-[1-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperidin-4-yl]carbamate
CID 66687135
N-[2-[(4-benzoylcyclohexanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 66686507

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carboxylic acid (CID 174620569) is 4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carboxylic acid is O=C(Nc1ccc(C2CCN(C(=O)O)CC2)cc1)c1cn(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of 4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carboxylic acid?
The InChIKey is AUQHGJXHQAKBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c24-23(25,26)20-19(14-30(28-20)18-4-2-1-3-5-18)21(31)27-17-8-6-15(7-9-17)16-10-12-29(13-11-16)22(32)33/h1-9,14,16H,10-13H2,(H,27,31)(H,32,33).
What are the key properties of 4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carboxylic acid?
4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carboxylic acid has a molecular weight of 458.44 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 174620569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).