N-[(4-chlorophenyl)-pyrimidin-4-ylmethyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide

C18H16ClF3N4O2 — CID 171903747

IUPACN-[(4-chlorophenyl)-pyrimidin-4-ylmethyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESO=C(NC(c1ccc(Cl)cc1)c1ccncn1)C1CCC(C(F)(F)F)NC1=O
InChIInChI=1S/C18H16ClF3N4O2/c19-11-3-1-10(2-4-11)15(13-7-8-23-9-24-13)26-17(28)12-5-6-14(18(20,21)22)25-16(12)27/h1-4,7-9,12,14-15H,5-6H2,(H,25,27)(H,26,28)
InChIKeyGCYQXUNCMVLHLL-UHFFFAOYSA-N
MW412.80 g/mol
LogP2.79
Rot. Bonds4

About N-[(4-chlorophenyl)-pyrimidin-4-ylmethyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide

N-[(4-chlorophenyl)-pyrimidin-4-ylmethyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 171903747) has the molecular formula C18H16ClF3N4O2 and a molecular weight of 412.80 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-pyrimidin-4-ylmethyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-pyrimidin-4-ylmethyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID171903747
Molecular FormulaC18H16ClF3N4O2
Molecular Weight412.80 g/mol
Exact Mass412.09
IUPAC NameN-[(4-chlorophenyl)-pyrimidin-4-ylmethyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESO=C(NC(c1ccc(Cl)cc1)c1ccncn1)C1CCC(C(F)(F)F)NC1=O
InChIInChI=1S/C18H16ClF3N4O2/c19-11-3-1-10(2-4-11)15(13-7-8-23-9-24-13)26-17(28)12-5-6-14(18(20,21)22)25-16(12)27/h1-4,7-9,12,14-15H,5-6H2,(H,25,27)(H,26,28)
InChIKeyGCYQXUNCMVLHLL-UHFFFAOYSA-N
XLogP2.79
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.80
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(4-chlorophenyl)-pyrimidin-4-ylmethyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-Chlorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 89795322
1-[(4-Chloro-3-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 89807745
4-N-[(4-chlorophenyl)methyl]-6-pyridin-2-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
CID 118716413
N-[2-(4-chlorophenyl)ethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 1442114
2-(3-chlorophenylamino)-4-trifluoromethylpyrimidine-5-carboxylic acid N-(cyclohexylmethyl)amide
CID 10364379
2-(3-chloro-phenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid N-(4-chlorobenzyl)amide
CID 10478467
2-[3-(3-Chlorophenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
CID 11164978
2-[3-(4-Chlorophenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
CID 11269073
2-[3-(2-Chlorophenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
CID 11349589
(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 24783593
(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 24783594
N-[(1R)-2-[[5-chloro-2-(4-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide
CID 68347339

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-pyrimidin-4-ylmethyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)-pyrimidin-4-ylmethyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide (CID 171903747) is N-[(4-chlorophenyl)-pyrimidin-4-ylmethyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)-pyrimidin-4-ylmethyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)-pyrimidin-4-ylmethyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide is O=C(NC(c1ccc(Cl)cc1)c1ccncn1)C1CCC(C(F)(F)F)NC1=O.
What is the InChIKey of N-[(4-chlorophenyl)-pyrimidin-4-ylmethyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is GCYQXUNCMVLHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N4O2/c19-11-3-1-10(2-4-11)15(13-7-8-23-9-24-13)26-17(28)12-5-6-14(18(20,21)22)25-16(12)27/h1-4,7-9,12,14-15H,5-6H2,(H,25,27)(H,26,28).
What are the key properties of N-[(4-chlorophenyl)-pyrimidin-4-ylmethyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
N-[(4-chlorophenyl)-pyrimidin-4-ylmethyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 412.80 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-pyrimidin-4-ylmethyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 171903747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).