1-[4-(2-chlorophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide

C24H24ClF3N6O — CID 59447709

IUPAC1-[4-(2-chlorophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCNc1nc(-c2ccccc2Cl)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C24H24ClF3N6O/c1-29-22-31-20(17-7-3-5-9-19(17)25)32-23(33-22)34-12-10-15(11-13-34)21(35)30-14-16-6-2-4-8-18(16)24(26,27)28/h2-9,15H,10-14H2,1H3,(H,30,35)(H,29,31,32,33)
InChIKeyJSJTVRNGAMWWAT-UHFFFAOYSA-N
MW504.94 g/mol
LogP4.79
Rot. Bonds6

About 1-[4-(2-chlorophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide

1-[4-(2-chlorophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 59447709) has the molecular formula C24H24ClF3N6O and a molecular weight of 504.94 g/mol. Its IUPAC name is 1-[4-(2-chlorophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-(2-chlorophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
PubChem CID59447709
Molecular FormulaC24H24ClF3N6O
Molecular Weight504.94 g/mol
Exact Mass504.17
IUPAC Name1-[4-(2-chlorophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCNc1nc(-c2ccccc2Cl)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C24H24ClF3N6O/c1-29-22-31-20(17-7-3-5-9-19(17)25)32-23(33-22)34-12-10-15(11-13-34)21(35)30-14-16-6-2-4-8-18(16)24(26,27)28/h2-9,15H,10-14H2,1H3,(H,30,35)(H,29,31,32,33)
InChIKeyJSJTVRNGAMWWAT-UHFFFAOYSA-N
XLogP4.79
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.94
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-(2-chlorophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (CID 59447709) is 1-[4-(2-chlorophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-(2-chlorophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-(2-chlorophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is CNc1nc(-c2ccccc2Cl)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1.
What is the InChIKey of 1-[4-(2-chlorophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is JSJTVRNGAMWWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N6O/c1-29-22-31-20(17-7-3-5-9-19(17)25)32-23(33-22)34-12-10-15(11-13-34)21(35)30-14-16-6-2-4-8-18(16)24(26,27)28/h2-9,15H,10-14H2,1H3,(H,30,35)(H,29,31,32,33).
What are the key properties of 1-[4-(2-chlorophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
1-[4-(2-chlorophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 504.94 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 59447709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).