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

C28H34F3N7O — CID 59242507

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

4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide (PubChem CID 59242507) 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-[[4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
• PubChem CID: 59242507
• Molecular Formula: C28H34F3N7O
• Molecular Weight: 541.62 g/mol
• Exact Mass: 541.28
• IUPAC Name: 4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
• SMILES: CNc1nc(NC[C@H](C)c2ccccc2)nc(NC2CCC(C(=O)NCc3ccc(C(F)(F)F)cc3)CC2)n1
• InChI: InChI=1S/C28H34F3N7O/c1-18(20-6-4-3-5-7-20)16-34-26-36-25(32-2)37-27(38-26)35-23-14-10-21(11-15-23)24(39)33-17-19-8-12-22(13-9-19)28(29,30)31/h3-9,12-13,18,21,23H,10-11,14-17H2,1-2H3,(H,33,39)(H3,32,34,35,36,37,38)/t18-,21?,23?/m0/s1
• InChIKey: FBYPKVYBECOZQX-RHKCVOJBSA-N
• XLogP: 5.43
• TPSA: 103.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.62
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[[4-(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-[[4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide (CID 59242507) is 4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]-N-[[4-(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-[[4-(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-[[4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide is CNc1nc(NC[C@H](C)c2ccccc2)nc(NC2CCC(C(=O)NCc3ccc(C(F)(F)F)cc3)CC2)n1.

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

The InChIKey is FBYPKVYBECOZQX-RHKCVOJBSA-N. The full InChI is InChI=1S/C28H34F3N7O/c1-18(20-6-4-3-5-7-20)16-34-26-36-25(32-2)37-27(38-26)35-23-14-10-21(11-15-23)24(39)33-17-19-8-12-22(13-9-19)28(29,30)31/h3-9,12-13,18,21,23H,10-11,14-17H2,1-2H3,(H,33,39)(H3,32,34,35,36,37,38)/t18-,21?,23?/m0/s1.

What are the key properties of 4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide?

4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]-N-[[4-(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-[[4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 59242507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).