4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxylic acid

C23H22F3N3O4 — CID 69069928

IUPAC4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxylic acid
SMILESN#Cc1ccc(NC(=O)C(O)(Cc2ccccc2)C2CCN(C(=O)O)CC2)cc1C(F)(F)F
InChIInChI=1S/C23H22F3N3O4/c24-23(25,26)19-12-18(7-6-16(19)14-27)28-20(30)22(33,13-15-4-2-1-3-5-15)17-8-10-29(11-9-17)21(31)32/h1-7,12,17,33H,8-11,13H2,(H,28,30)(H,31,32)
InChIKeyUTOGBMIWKVZUKT-UHFFFAOYSA-N
MW461.44 g/mol
LogP3.88
Rot. Bonds5

About 4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxylic acid

4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxylic acid (PubChem CID 69069928) has the molecular formula C23H22F3N3O4 and a molecular weight of 461.44 g/mol. Its IUPAC name is 4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxylic acid
PubChem CID69069928
Molecular FormulaC23H22F3N3O4
Molecular Weight461.44 g/mol
Exact Mass461.16
IUPAC Name4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxylic acid
SMILESN#Cc1ccc(NC(=O)C(O)(Cc2ccccc2)C2CCN(C(=O)O)CC2)cc1C(F)(F)F
InChIInChI=1S/C23H22F3N3O4/c24-23(25,26)19-12-18(7-6-16(19)14-27)28-20(30)22(33,13-15-4-2-1-3-5-15)17-8-10-29(11-9-17)21(31)32/h1-7,12,17,33H,8-11,13H2,(H,28,30)(H,31,32)
InChIKeyUTOGBMIWKVZUKT-UHFFFAOYSA-N
XLogP3.88
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

2-(1-benzoylpiperidin-4-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(3-methylphenyl)propanamide
CID 143819719
3-[3-[1-(4-benzoylpiperazin-1-yl)ethenyl]phenyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxypropanamide
CID 143819686
2-(4-benzoylcyclohexyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(piperazine-1-carbonyl)phenyl]phenyl]propanamide
CID 162586611
4-[[3-(1-benzoylpiperidin-4-yl)-3-hydroxy-4-[3-[4-(morpholine-4-carbonyl)phenyl]phenyl]but-1-en-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 143819711
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[3-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-piperidin-4-ylpropanamide
CID 143819829
[4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-hydroxy-methylsulfanium
CID 162586625
CID 143819608
CID 143819608
2-[1-[(Z)-1-(aminomethylideneamino)heptadec-8-en-3-yl]sulfonylpiperidin-4-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-phenylpropanamide
CID 69077148
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-cyclohexyl-3-[3-(4-dimethylsulfinamoylphenyl)phenyl]-2-hydroxypropanamide
CID 143819653
[[4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-[3-[3-(methylcarbamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-(4-fluorophenyl)-hydroxy-λ4-sulfanyl]oxidanium
CID 143819730
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide
CID 14064754

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxylic acid (CID 69069928) is 4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxylic acid is N#Cc1ccc(NC(=O)C(O)(Cc2ccccc2)C2CCN(C(=O)O)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxylic acid?
The InChIKey is UTOGBMIWKVZUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O4/c24-23(25,26)19-12-18(7-6-16(19)14-27)28-20(30)22(33,13-15-4-2-1-3-5-15)17-8-10-29(11-9-17)21(31)32/h1-7,12,17,33H,8-11,13H2,(H,28,30)(H,31,32).
What are the key properties of 4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxylic acid?
4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxylic acid has a molecular weight of 461.44 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 69069928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).