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

C27H42F3N9O — CID 25261925

IUPAC1-[4,6-bis[2-(dimethylamino)ethyl-methylamino]-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCN(C)CCN(C)c1nc(N(C)CCN(C)C)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C27H42F3N9O/c1-35(2)15-17-37(5)24-32-25(38(6)18-16-36(3)4)34-26(33-24)39-13-11-20(12-14-39)23(40)31-19-21-9-7-8-10-22(21)27(28,29)30/h7-10,20H,11-19H2,1-6H3,(H,31,40)
InChIKeySLUCETGZCRENEH-UHFFFAOYSA-N
MW565.69 g/mol
LogP2.42
Rot. Bonds12

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

1-[4,6-bis[2-(dimethylamino)ethyl-methylamino]-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 25261925) has the molecular formula C27H42F3N9O and a molecular weight of 565.69 g/mol. Its IUPAC name is 1-[4,6-bis[2-(dimethylamino)ethyl-methylamino]-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4,6-bis[2-(dimethylamino)ethyl-methylamino]-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
PubChem CID25261925
Molecular FormulaC27H42F3N9O
Molecular Weight565.69 g/mol
Exact Mass565.35
IUPAC Name1-[4,6-bis[2-(dimethylamino)ethyl-methylamino]-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCN(C)CCN(C)c1nc(N(C)CCN(C)C)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C27H42F3N9O/c1-35(2)15-17-37(5)24-32-25(38(6)18-16-36(3)4)34-26(33-24)39-13-11-20(12-14-39)23(40)31-19-21-9-7-8-10-22(21)27(28,29)30/h7-10,20H,11-19H2,1-6H3,(H,31,40)
InChIKeySLUCETGZCRENEH-UHFFFAOYSA-N
XLogP2.42
TPSA83.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.69
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4,6-bis(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 25261927
1-(4-amino-6-phenyl-1,3,5-triazin-2-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 59447717
4-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 59242543
1-[4-(methylamino)-6-thiophen-3-yl-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 25261291
1-[4-(2,4-dimethoxyphenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 59447741
1-[4-(dimethylamino)pyrimidin-5-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 53165559
1-[2-methyl-6-(methylamino)-4-pyridinyl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 71655311
1-[4-(3-cyanophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 59447724
1-[4-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 25261618
tert-butyl-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]carbamic acid
CID 67331195
4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]imino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 162555195
1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 50819631

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis[2-(dimethylamino)ethyl-methylamino]-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4,6-bis[2-(dimethylamino)ethyl-methylamino]-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (CID 25261925) is 1-[4,6-bis[2-(dimethylamino)ethyl-methylamino]-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4,6-bis[2-(dimethylamino)ethyl-methylamino]-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4,6-bis[2-(dimethylamino)ethyl-methylamino]-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is CN(C)CCN(C)c1nc(N(C)CCN(C)C)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1.
What is the InChIKey of 1-[4,6-bis[2-(dimethylamino)ethyl-methylamino]-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is SLUCETGZCRENEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42F3N9O/c1-35(2)15-17-37(5)24-32-25(38(6)18-16-36(3)4)34-26(33-24)39-13-11-20(12-14-39)23(40)31-19-21-9-7-8-10-22(21)27(28,29)30/h7-10,20H,11-19H2,1-6H3,(H,31,40).
What are the key properties of 1-[4,6-bis[2-(dimethylamino)ethyl-methylamino]-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
1-[4,6-bis[2-(dimethylamino)ethyl-methylamino]-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 565.69 g/mol, XLogP of 2.42, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-bis[2-(dimethylamino)ethyl-methylamino]-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 25261925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).