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

C28H34F3N7O — CID 25118941

IUPAC4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
SMILESCNc1nc(NC[C@H](C)c2ccccc2)nc(NC2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C28H34F3N7O/c1-18(19-8-4-3-5-9-19)16-34-26-36-25(32-2)37-27(38-26)35-22-14-12-20(13-15-22)24(39)33-17-21-10-6-7-11-23(21)28(29,30)31/h3-11,18,20,22H,12-17H2,1-2H3,(H,33,39)(H3,32,34,35,36,37,38)/t18-,20?,22?/m0/s1
InChIKeyZGBFRMFQFVXTAA-NLMOZGTASA-N
MW541.62 g/mol
LogP5.43
Rot. Bonds10

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

4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide (PubChem CID 25118941) has the molecular formula C28H34F3N7O and a molecular weight of 541.62 g/mol. Its IUPAC name is 4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
PubChem CID25118941
Molecular FormulaC28H34F3N7O
Molecular Weight541.62 g/mol
Exact Mass541.28
IUPAC Name4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
SMILESCNc1nc(NC[C@H](C)c2ccccc2)nc(NC2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C28H34F3N7O/c1-18(19-8-4-3-5-9-19)16-34-26-36-25(32-2)37-27(38-26)35-22-14-12-20(13-15-22)24(39)33-17-21-10-6-7-11-23(21)28(29,30)31/h3-11,18,20,22H,12-17H2,1-2H3,(H,33,39)(H3,32,34,35,36,37,38)/t18-,20?,22?/m0/s1
InChIKeyZGBFRMFQFVXTAA-NLMOZGTASA-N
XLogP5.43
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide (CID 25118941) is 4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide is CNc1nc(NC[C@H](C)c2ccccc2)nc(NC2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1.
What is the InChIKey of 4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide?
The InChIKey is ZGBFRMFQFVXTAA-NLMOZGTASA-N. The full InChI is InChI=1S/C28H34F3N7O/c1-18(19-8-4-3-5-9-19)16-34-26-36-25(32-2)37-27(38-26)35-22-14-12-20(13-15-22)24(39)33-17-21-10-6-7-11-23(21)28(29,30)31/h3-11,18,20,22H,12-17H2,1-2H3,(H,33,39)(H3,32,34,35,36,37,38)/t18-,20?,22?/m0/s1.
What are the key properties of 4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide?
4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 541.62 g/mol, XLogP of 5.43, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 25118941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).