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

C20H25F3N6O2 — CID 25263005

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

cis-(1S,3R)-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxamide (PubChem CID 25263005) has the molecular formula C20H25F3N6O2 and a molecular weight of 438.45 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,3R)-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxamide
• PubChem CID: 25263005
• Molecular Formula: C20H25F3N6O2
• Molecular Weight: 438.45 g/mol
• Exact Mass: 438.20
• IUPAC Name: cis-(1S,3R)-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxamide
• SMILES: CNc1nc(C)nc(N[C@@H]2CCC[C@H](C(=O)NCc3ccccc3OC(F)(F)F)C2)n1
• InChI: InChI=1S/C20H25F3N6O2/c1-12-26-18(24-2)29-19(27-12)28-15-8-5-7-13(10-15)17(30)25-11-14-6-3-4-9-16(14)31-20(21,22)23/h3-4,6,9,13,15H,5,7-8,10-11H2,1-2H3,(H,25,30)(H2,24,26,27,28,29)/t13-,15+/m0/s1
• InChIKey: VXVLGZWWRDFXRX-DZGCQCFKSA-N
• XLogP: 3.41
• TPSA: 101.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.45
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of cis-(1S,3R)-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxamide (CID 25263005) is cis-(1S,3R)-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxamide.

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

The canonical SMILES for cis-(1S,3R)-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxamide is CNc1nc(C)nc(N[C@@H]2CCC[C@H](C(=O)NCc3ccccc3OC(F)(F)F)C2)n1.

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

The InChIKey is VXVLGZWWRDFXRX-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H25F3N6O2/c1-12-26-18(24-2)29-19(27-12)28-15-8-5-7-13(10-15)17(30)25-11-14-6-3-4-9-16(14)31-20(21,22)23/h3-4,6,9,13,15H,5,7-8,10-11H2,1-2H3,(H,25,30)(H2,24,26,27,28,29)/t13-,15+/m0/s1.

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

cis-(1S,3R)-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 438.45 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-3-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 25263005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).