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

C22H24F3N3O2 — CID 171903967

IUPACN-[[3-(methylamino)phenyl]-(4-methylphenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCNc1cccc(C(NC(=O)C2CCC(C(F)(F)F)NC2=O)c2ccc(C)cc2)c1
InChIInChI=1S/C22H24F3N3O2/c1-13-6-8-14(9-7-13)19(15-4-3-5-16(12-15)26-2)28-21(30)17-10-11-18(22(23,24)25)27-20(17)29/h3-9,12,17-19,26H,10-11H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyIPZATONAUDYHGU-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.70
Rot. Bonds5

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

N-[[3-(methylamino)phenyl]-(4-methylphenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 171903967) has the molecular formula C22H24F3N3O2 and a molecular weight of 419.45 g/mol. Its IUPAC name is N-[[3-(methylamino)phenyl]-(4-methylphenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[[3-(methylamino)phenyl]-(4-methylphenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID171903967
Molecular FormulaC22H24F3N3O2
Molecular Weight419.45 g/mol
Exact Mass419.18
IUPAC NameN-[[3-(methylamino)phenyl]-(4-methylphenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCNc1cccc(C(NC(=O)C2CCC(C(F)(F)F)NC2=O)c2ccc(C)cc2)c1
InChIInChI=1S/C22H24F3N3O2/c1-13-6-8-14(9-7-13)19(15-4-3-5-16(12-15)26-2)28-21(30)17-10-11-18(22(23,24)25)27-20(17)29/h3-9,12,17-19,26H,10-11H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyIPZATONAUDYHGU-UHFFFAOYSA-N
XLogP3.70
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-N-[phenyl-(4-pyrimidin-2-ylphenyl)methyl]-6-(trifluoromethyl)piperidine-3-carboxamide
CID 171903674
2-oxo-N-[phenyl-[4-(2,2,2-trifluoroethyl)phenyl]methyl]-6-(trifluoromethyl)piperidine-3-carboxamide
CID 171903772
2-oxo-N-[phenyl-(4-piperidin-4-ylphenyl)methyl]-6-(trifluoromethyl)piperidine-3-carboxamide
CID 171903661
2-oxo-N-[phenyl-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methyl]-6-(trifluoromethyl)piperidine-3-carboxamide
CID 171903659
N-[2-cyclohexyl-1-(4-methylphenyl)ethyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
CID 171903961
N-(7-methyl-1,2,3,4-tetrahydroquinolin-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
CID 171904031
N-(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
CID 171903990
N-(2-methoxy-5-methyl-2,3-dihydro-1H-inden-1-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
CID 171904055
N-(6-methyl-1-benzofuran-3-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
CID 171904032
N-[(S)-(4-methylphenyl)-phenylmethyl]cyclopentanecarboxamide
CID 8798133
N-[(2S)-5-methyl-2-propyl-2,3-dihydro-1-benzofuran-3-yl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
CID 171904041
N-(5-methoxy-2,3-dihydro-1H-inden-1-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
CID 171903765

Frequently Asked Questions

What is the IUPAC name of N-[[3-(methylamino)phenyl]-(4-methylphenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of N-[[3-(methylamino)phenyl]-(4-methylphenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide (CID 171903967) is N-[[3-(methylamino)phenyl]-(4-methylphenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[[3-(methylamino)phenyl]-(4-methylphenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for N-[[3-(methylamino)phenyl]-(4-methylphenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide is CNc1cccc(C(NC(=O)C2CCC(C(F)(F)F)NC2=O)c2ccc(C)cc2)c1.
What is the InChIKey of N-[[3-(methylamino)phenyl]-(4-methylphenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is IPZATONAUDYHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O2/c1-13-6-8-14(9-7-13)19(15-4-3-5-16(12-15)26-2)28-21(30)17-10-11-18(22(23,24)25)27-20(17)29/h3-9,12,17-19,26H,10-11H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of N-[[3-(methylamino)phenyl]-(4-methylphenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
N-[[3-(methylamino)phenyl]-(4-methylphenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 419.45 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(methylamino)phenyl]-(4-methylphenyl)methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 171903967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).