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

C24H34ClF3N8O — CID 67331084

IUPAC4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCNc1nc(NC2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)nc(N2CCN(C)CC2)n1.Cl
InChIInChI=1S/C24H33F3N8O.ClH/c1-28-21-31-22(33-23(32-21)35-13-11-34(2)12-14-35)30-18-9-7-16(8-10-18)20(36)29-15-17-5-3-4-6-19(17)24(25,26)27;/h3-6,16,18H,7-15H2,1-2H3,(H,29,36)(H2,28,30,31,32,33);1H
InChIKeyKRYYOXLYYOXEDF-UHFFFAOYSA-N
MW543.04 g/mol
LogP3.39
Rot. Bonds7

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

4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride (PubChem CID 67331084) has the molecular formula C24H34ClF3N8O and a molecular weight of 543.04 g/mol. Its IUPAC name is 4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
PubChem CID67331084
Molecular FormulaC24H34ClF3N8O
Molecular Weight543.04 g/mol
Exact Mass542.25
IUPAC Name4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCNc1nc(NC2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)nc(N2CCN(C)CC2)n1.Cl
InChIInChI=1S/C24H33F3N8O.ClH/c1-28-21-31-22(33-23(32-21)35-13-11-34(2)12-14-35)30-18-9-7-16(8-10-18)20(36)29-15-17-5-3-4-6-19(17)24(25,26)27;/h3-6,16,18H,7-15H2,1-2H3,(H,29,36)(H2,28,30,31,32,33);1H
InChIKeyKRYYOXLYYOXEDF-UHFFFAOYSA-N
XLogP3.39
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.04
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of 4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride (CID 67331084) is 4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for 4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for 4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride is CNc1nc(NC2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)nc(N2CCN(C)CC2)n1.Cl.
What is the InChIKey of 4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride?
The InChIKey is KRYYOXLYYOXEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N8O.ClH/c1-28-21-31-22(33-23(32-21)35-13-11-34(2)12-14-35)30-18-9-7-16(8-10-18)20(36)29-15-17-5-3-4-6-19(17)24(25,26)27;/h3-6,16,18H,7-15H2,1-2H3,(H,29,36)(H2,28,30,31,32,33);1H.
What are the key properties of 4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride?
4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 543.04 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 67331084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).