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

C26H30F3N7O — CID 59242528

IUPAC4-[[4-(benzylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
SMILESCNc1nc(NCc2ccccc2)nc(NC2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C26H30F3N7O/c1-30-23-34-24(32-15-17-7-3-2-4-8-17)36-25(35-23)33-20-13-11-18(12-14-20)22(37)31-16-19-9-5-6-10-21(19)26(27,28)29/h2-10,18,20H,11-16H2,1H3,(H,31,37)(H3,30,32,33,34,35,36)
InChIKeyQZBFKYBVJZIUPU-UHFFFAOYSA-N
MW513.57 g/mol
LogP4.83
Rot. Bonds9

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

4-[[4-(benzylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide (PubChem CID 59242528) has the molecular formula C26H30F3N7O and a molecular weight of 513.57 g/mol. Its IUPAC name is 4-[[4-(benzylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[4-(benzylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
PubChem CID59242528
Molecular FormulaC26H30F3N7O
Molecular Weight513.57 g/mol
Exact Mass513.25
IUPAC Name4-[[4-(benzylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
SMILESCNc1nc(NCc2ccccc2)nc(NC2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C26H30F3N7O/c1-30-23-34-24(32-15-17-7-3-2-4-8-17)36-25(35-23)33-20-13-11-18(12-14-20)22(37)31-16-19-9-5-6-10-21(19)26(27,28)29/h2-10,18,20H,11-16H2,1H3,(H,31,37)(H3,30,32,33,34,35,36)
InChIKeyQZBFKYBVJZIUPU-UHFFFAOYSA-N
XLogP4.83
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(benzylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[[4-(benzylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide (CID 59242528) is 4-[[4-(benzylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[4-(benzylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[4-(benzylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide is CNc1nc(NCc2ccccc2)nc(NC2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1.
What is the InChIKey of 4-[[4-(benzylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide?
The InChIKey is QZBFKYBVJZIUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N7O/c1-30-23-34-24(32-15-17-7-3-2-4-8-17)36-25(35-23)33-20-13-11-18(12-14-20)22(37)31-16-19-9-5-6-10-21(19)26(27,28)29/h2-10,18,20H,11-16H2,1H3,(H,31,37)(H3,30,32,33,34,35,36).
What are the key properties of 4-[[4-(benzylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide?
4-[[4-(benzylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 513.57 g/mol, XLogP of 4.83, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(benzylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 59242528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).