N-(1-methyl-2-oxo-8,8a-dihydroquinolin-5-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide

C21H22F3N5O2 — CID 162580611

IUPACN-(1-methyl-2-oxo-8,8a-dihydroquinolin-5-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
SMILESCN1C(=O)C=CC2=C(NC(=O)C3CCN(c4nccc(C(F)(F)F)n4)CC3)C=CCC21
InChIInChI=1S/C21H22F3N5O2/c1-28-16-4-2-3-15(14(16)5-6-18(28)30)26-19(31)13-8-11-29(12-9-13)20-25-10-7-17(27-20)21(22,23)24/h2-3,5-7,10,13,16H,4,8-9,11-12H2,1H3,(H,26,31)
InChIKeyVXRQFCSHGILXKJ-UHFFFAOYSA-N
MW433.43 g/mol
LogP2.44
Rot. Bonds3

About N-(1-methyl-2-oxo-8,8a-dihydroquinolin-5-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide

N-(1-methyl-2-oxo-8,8a-dihydroquinolin-5-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 162580611) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is N-(1-methyl-2-oxo-8,8a-dihydroquinolin-5-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1-methyl-2-oxo-8,8a-dihydroquinolin-5-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
PubChem CID162580611
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC NameN-(1-methyl-2-oxo-8,8a-dihydroquinolin-5-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
SMILESCN1C(=O)C=CC2=C(NC(=O)C3CCN(c4nccc(C(F)(F)F)n4)CC3)C=CCC21
InChIInChI=1S/C21H22F3N5O2/c1-28-16-4-2-3-15(14(16)5-6-18(28)30)26-19(31)13-8-11-29(12-9-13)20-25-10-7-17(27-20)21(22,23)24/h2-3,5-7,10,13,16H,4,8-9,11-12H2,1H3,(H,26,31)
InChIKeyVXRQFCSHGILXKJ-UHFFFAOYSA-N
XLogP2.44
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Methyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid cycloheptylamide
CID 646431
1-[4-(Trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 2777795
5-[2-[(1-Acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-1-propan-2-ylpyridin-2-one
CID 171483367
2-(diethylamino)-7-piperidin-4-yl-6H-pyrido[4,3-d]pyrimidin-5-one
CID 92591060
N-[cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxamide
CID 118740645
N-Cyclohexyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 56593003
N-tert-butyl-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
CID 3223168
N-cyclohexyl-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
CID 3223170
1-(4-Methylpyrimidin-2-YL)-N-(prop-2-EN-1-YL)piperidine-4-carboxamide
CID 3223198
N-cyclopropyl-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
CID 3223208
N-(3-methylbutyl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
CID 3223220
N-methyl-1-(4-methyl-2-pyrimidinyl)-4-piperidinecarboxamide
CID 53010005

Frequently Asked Questions

What is the IUPAC name of N-(1-methyl-2-oxo-8,8a-dihydroquinolin-5-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-(1-methyl-2-oxo-8,8a-dihydroquinolin-5-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide (CID 162580611) is N-(1-methyl-2-oxo-8,8a-dihydroquinolin-5-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(1-methyl-2-oxo-8,8a-dihydroquinolin-5-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(1-methyl-2-oxo-8,8a-dihydroquinolin-5-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide is CN1C(=O)C=CC2=C(NC(=O)C3CCN(c4nccc(C(F)(F)F)n4)CC3)C=CCC21.
What is the InChIKey of N-(1-methyl-2-oxo-8,8a-dihydroquinolin-5-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
The InChIKey is VXRQFCSHGILXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-28-16-4-2-3-15(14(16)5-6-18(28)30)26-19(31)13-8-11-29(12-9-13)20-25-10-7-17(27-20)21(22,23)24/h2-3,5-7,10,13,16H,4,8-9,11-12H2,1H3,(H,26,31).
What are the key properties of N-(1-methyl-2-oxo-8,8a-dihydroquinolin-5-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
N-(1-methyl-2-oxo-8,8a-dihydroquinolin-5-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 433.43 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methyl-2-oxo-8,8a-dihydroquinolin-5-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 162580611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).