2-oxo-N-[phenyl-(4-pyrimidin-2-ylphenyl)methyl]-6-(trifluoromethyl)piperidine-3-carboxamide

C24H21F3N4O2 — CID 171903674

IUPAC2-oxo-N-[phenyl-(4-pyrimidin-2-ylphenyl)methyl]-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccc(-c2ncccn2)cc1)C1CCC(C(F)(F)F)NC1=O
InChIInChI=1S/C24H21F3N4O2/c25-24(26,27)19-12-11-18(22(32)30-19)23(33)31-20(15-5-2-1-3-6-15)16-7-9-17(10-8-16)21-28-13-4-14-29-21/h1-10,13-14,18-20H,11-12H2,(H,30,32)(H,31,33)
InChIKeyJTWFFJGYXXFMNA-UHFFFAOYSA-N
MW454.45 g/mol
LogP3.81
Rot. Bonds5

About 2-oxo-N-[phenyl-(4-pyrimidin-2-ylphenyl)methyl]-6-(trifluoromethyl)piperidine-3-carboxamide

2-oxo-N-[phenyl-(4-pyrimidin-2-ylphenyl)methyl]-6-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 171903674) has the molecular formula C24H21F3N4O2 and a molecular weight of 454.45 g/mol. Its IUPAC name is 2-oxo-N-[phenyl-(4-pyrimidin-2-ylphenyl)methyl]-6-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name2-oxo-N-[phenyl-(4-pyrimidin-2-ylphenyl)methyl]-6-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID171903674
Molecular FormulaC24H21F3N4O2
Molecular Weight454.45 g/mol
Exact Mass454.16
IUPAC Name2-oxo-N-[phenyl-(4-pyrimidin-2-ylphenyl)methyl]-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccc(-c2ncccn2)cc1)C1CCC(C(F)(F)F)NC1=O
InChIInChI=1S/C24H21F3N4O2/c25-24(26,27)19-12-11-18(22(32)30-19)23(33)31-20(15-5-2-1-3-6-15)16-7-9-17(10-8-16)21-28-13-4-14-29-21/h1-10,13-14,18-20H,11-12H2,(H,30,32)(H,31,33)
InChIKeyJTWFFJGYXXFMNA-UHFFFAOYSA-N
XLogP3.81
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-oxo-N-[phenyl-[4-(2,2,2-trifluoroethyl)phenyl]methyl]-6-(trifluoromethyl)piperidine-3-carboxamide
CID 171903772
2-oxo-N-[phenyl-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methyl]-6-(trifluoromethyl)piperidine-3-carboxamide
CID 171903659
2-oxo-N-[phenyl-(4-piperidin-4-ylphenyl)methyl]-6-(trifluoromethyl)piperidine-3-carboxamide
CID 171903661
N-[[3-(methylamino)phenyl]-(4-methylphenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
CID 171903967
N-[2-cyclohexyl-1-(4-methylphenyl)ethyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
CID 171903961
2-[[2-oxo-6-(trifluoromethyl)piperidine-3-carbonyl]amino]acetic acid
CID 119350377
(4R)-N-[(R)-(4-fluorophenyl)-phenylmethyl]-4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxamide
CID 124843173
N-(5-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
CID 171904083
N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
CID 112829490
(3S,6R)-N-(4-methylcyclohexyl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
CID 39907738
2-oxo-N-[phenyl(pyridin-2-yl)methyl]imidazolidine-4-carboxamide
CID 167790880
N-benzhydrylpiperidine-4-carboxamide
CID 119263888

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[phenyl-(4-pyrimidin-2-ylphenyl)methyl]-6-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of 2-oxo-N-[phenyl-(4-pyrimidin-2-ylphenyl)methyl]-6-(trifluoromethyl)piperidine-3-carboxamide (CID 171903674) is 2-oxo-N-[phenyl-(4-pyrimidin-2-ylphenyl)methyl]-6-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for 2-oxo-N-[phenyl-(4-pyrimidin-2-ylphenyl)methyl]-6-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for 2-oxo-N-[phenyl-(4-pyrimidin-2-ylphenyl)methyl]-6-(trifluoromethyl)piperidine-3-carboxamide is O=C(NC(c1ccccc1)c1ccc(-c2ncccn2)cc1)C1CCC(C(F)(F)F)NC1=O.
What is the InChIKey of 2-oxo-N-[phenyl-(4-pyrimidin-2-ylphenyl)methyl]-6-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is JTWFFJGYXXFMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2/c25-24(26,27)19-12-11-18(22(32)30-19)23(33)31-20(15-5-2-1-3-6-15)16-7-9-17(10-8-16)21-28-13-4-14-29-21/h1-10,13-14,18-20H,11-12H2,(H,30,32)(H,31,33).
What are the key properties of 2-oxo-N-[phenyl-(4-pyrimidin-2-ylphenyl)methyl]-6-(trifluoromethyl)piperidine-3-carboxamide?
2-oxo-N-[phenyl-(4-pyrimidin-2-ylphenyl)methyl]-6-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 454.45 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[phenyl-(4-pyrimidin-2-ylphenyl)methyl]-6-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 171903674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).