cis-(1S,3S)-3-[3-[4-(4-cyanophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]propyl]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide

C29H31F3N6O — CID 143790561

About cis-(1S,3S)-3-[3-[4-(4-cyanophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]propyl]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide

cis-(1S,3S)-3-[3-[4-(4-cyanophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]propyl]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide (PubChem CID 143790561) has the molecular formula C29H31F3N6O and a molecular weight of 536.60 g/mol. Its IUPAC name is cis-(1S,3S)-3-[3-[4-(4-cyanophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]propyl]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,3S)-3-[3-[4-(4-cyanophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]propyl]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
• PubChem CID: 143790561
• Molecular Formula: C29H31F3N6O
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.25
• IUPAC Name: cis-(1S,3S)-3-[3-[4-(4-cyanophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]propyl]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
• SMILES: CNc1nc(CCC[C@@H]2CCC[C@H](C(=O)NCc3ccccc3C(F)(F)F)C2)nc(-c2ccc(C#N)cc2)n1
• InChI: InChI=1S/C29H31F3N6O/c1-34-28-37-25(36-26(38-28)21-14-12-20(17-33)13-15-21)11-5-7-19-6-4-9-22(16-19)27(39)35-18-23-8-2-3-10-24(23)29(30,31)32/h2-3,8,10,12-15,19,22H,4-7,9,11,16,18H2,1H3,(H,35,39)(H,34,36,37,38)/t19-,22-/m0/s1
• InChIKey: UYAJNSVEINBFRK-UGKGYDQZSA-N
• XLogP: 5.92
• TPSA: 103.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-3-[3-[4-(4-cyanophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]propyl]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide?

The IUPAC name of cis-(1S,3S)-3-[3-[4-(4-cyanophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]propyl]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide (CID 143790561) is cis-(1S,3S)-3-[3-[4-(4-cyanophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]propyl]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide.

What is the SMILES notation for cis-(1S,3S)-3-[3-[4-(4-cyanophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]propyl]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide?

The canonical SMILES for cis-(1S,3S)-3-[3-[4-(4-cyanophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]propyl]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide is CNc1nc(CCC[C@@H]2CCC[C@H](C(=O)NCc3ccccc3C(F)(F)F)C2)nc(-c2ccc(C#N)cc2)n1.

What is the InChIKey of cis-(1S,3S)-3-[3-[4-(4-cyanophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]propyl]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide?

The InChIKey is UYAJNSVEINBFRK-UGKGYDQZSA-N. The full InChI is InChI=1S/C29H31F3N6O/c1-34-28-37-25(36-26(38-28)21-14-12-20(17-33)13-15-21)11-5-7-19-6-4-9-22(16-19)27(39)35-18-23-8-2-3-10-24(23)29(30,31)32/h2-3,8,10,12-15,19,22H,4-7,9,11,16,18H2,1H3,(H,35,39)(H,34,36,37,38)/t19-,22-/m0/s1.

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

cis-(1S,3S)-3-[3-[4-(4-cyanophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]propyl]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 536.60 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3S)-3-[3-[4-(4-cyanophenyl)-6-(methylamino)-1,3,5-triazin-2-yl]propyl]-N-[[2-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 143790561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).