2-(1-benzoylpiperidin-4-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(3-methylphenyl)propanamide

C30H28F3N3O3 — CID 143819719

IUPAC2-(1-benzoylpiperidin-4-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(3-methylphenyl)propanamide
SMILESCc1cccc(CC(O)(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)C2CCN(C(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C30H28F3N3O3/c1-20-6-5-7-21(16-20)18-29(39,24-12-14-36(15-13-24)27(37)22-8-3-2-4-9-22)28(38)35-25-11-10-23(19-34)26(17-25)30(31,32)33/h2-11,16-17,24,39H,12-15,18H2,1H3,(H,35,38)
InChIKeyOSQDHLMOTJNHSY-UHFFFAOYSA-N
MW535.57 g/mol
LogP5.35
Rot. Bonds6

About 2-(1-benzoylpiperidin-4-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(3-methylphenyl)propanamide

2-(1-benzoylpiperidin-4-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(3-methylphenyl)propanamide (PubChem CID 143819719) has the molecular formula C30H28F3N3O3 and a molecular weight of 535.57 g/mol. Its IUPAC name is 2-(1-benzoylpiperidin-4-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(3-methylphenyl)propanamide.

Molecular Properties

Compound Name2-(1-benzoylpiperidin-4-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(3-methylphenyl)propanamide
PubChem CID143819719
Molecular FormulaC30H28F3N3O3
Molecular Weight535.57 g/mol
Exact Mass535.21
IUPAC Name2-(1-benzoylpiperidin-4-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(3-methylphenyl)propanamide
SMILESCc1cccc(CC(O)(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)C2CCN(C(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C30H28F3N3O3/c1-20-6-5-7-21(16-20)18-29(39,24-12-14-36(15-13-24)27(37)22-8-3-2-4-9-22)28(38)35-25-11-10-23(19-34)26(17-25)30(31,32)33/h2-11,16-17,24,39H,12-15,18H2,1H3,(H,35,38)
InChIKeyOSQDHLMOTJNHSY-UHFFFAOYSA-N
XLogP5.35
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.57
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxylic acid
CID 69069928
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
CID 143819608
CID 143819608
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-[4-(methylsulfamoyl)phenyl]phenyl]-1-oxopropan-2-yl]piperidin-1-yl]-hydroxy-methylsulfanium
CID 162586625
[[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
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-4-(3-methylphenyl)-2-[(1-phenylcyclopropyl)methyl]but-3-ynamide
CID 25159392
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-hydroxy-2-methyl-3-[2-(3-methylphenyl)phenyl]sulfonylpropanamide
CID 123443632

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzoylpiperidin-4-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(3-methylphenyl)propanamide?
The IUPAC name of 2-(1-benzoylpiperidin-4-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(3-methylphenyl)propanamide (CID 143819719) is 2-(1-benzoylpiperidin-4-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(3-methylphenyl)propanamide.
What is the SMILES notation for 2-(1-benzoylpiperidin-4-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(3-methylphenyl)propanamide?
The canonical SMILES for 2-(1-benzoylpiperidin-4-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(3-methylphenyl)propanamide is Cc1cccc(CC(O)(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)C2CCN(C(=O)c3ccccc3)CC2)c1.
What is the InChIKey of 2-(1-benzoylpiperidin-4-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(3-methylphenyl)propanamide?
The InChIKey is OSQDHLMOTJNHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N3O3/c1-20-6-5-7-21(16-20)18-29(39,24-12-14-36(15-13-24)27(37)22-8-3-2-4-9-22)28(38)35-25-11-10-23(19-34)26(17-25)30(31,32)33/h2-11,16-17,24,39H,12-15,18H2,1H3,(H,35,38).
What are the key properties of 2-(1-benzoylpiperidin-4-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(3-methylphenyl)propanamide?
2-(1-benzoylpiperidin-4-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(3-methylphenyl)propanamide has a molecular weight of 535.57 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzoylpiperidin-4-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(3-methylphenyl)propanamide is sourced from PubChem (CID 143819719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).