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

C23H31F3N8O — CID 25262233

IUPAC1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCNc1nc(N2CCC(C(=O)NCc3cccc(C(F)(F)F)c3)CC2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C23H31F3N8O/c1-27-20-29-21(31-22(30-20)34-12-10-32(2)11-13-34)33-8-6-17(7-9-33)19(35)28-15-16-4-3-5-18(14-16)23(24,25)26/h3-5,14,17H,6-13,15H2,1-2H3,(H,28,35)(H,27,29,30,31)
InChIKeyUEGWBABGYKAICI-UHFFFAOYSA-N
MW492.55 g/mol
LogP2.22
Rot. Bonds6

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

1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 25262233) has the molecular formula C23H31F3N8O and a molecular weight of 492.55 g/mol. Its IUPAC name is 1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
PubChem CID25262233
Molecular FormulaC23H31F3N8O
Molecular Weight492.55 g/mol
Exact Mass492.26
IUPAC Name1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCNc1nc(N2CCC(C(=O)NCc3cccc(C(F)(F)F)c3)CC2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C23H31F3N8O/c1-27-20-29-21(31-22(30-20)34-12-10-32(2)11-13-34)33-8-6-17(7-9-33)19(35)28-15-16-4-3-5-18(14-16)23(24,25)26/h3-5,14,17H,6-13,15H2,1-2H3,(H,28,35)(H,27,29,30,31)
InChIKeyUEGWBABGYKAICI-UHFFFAOYSA-N
XLogP2.22
TPSA89.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (CID 25262233) is 1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is CNc1nc(N2CCC(C(=O)NCc3cccc(C(F)(F)F)c3)CC2)nc(N2CCN(C)CC2)n1.
What is the InChIKey of 1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is UEGWBABGYKAICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N8O/c1-27-20-29-21(31-22(30-20)34-12-10-32(2)11-13-34)33-8-6-17(7-9-33)19(35)28-15-16-4-3-5-18(14-16)23(24,25)26/h3-5,14,17H,6-13,15H2,1-2H3,(H,28,35)(H,27,29,30,31).
What are the key properties of 1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 492.55 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 25262233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).