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

C21H27F3N6O2 — CID 25260810

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

4-[methyl-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxamide (PubChem CID 25260810) has the molecular formula C21H27F3N6O2 and a molecular weight of 452.48 g/mol. Its IUPAC name is 4-[methyl-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[methyl-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxamide
• PubChem CID: 25260810
• Molecular Formula: C21H27F3N6O2
• Molecular Weight: 452.48 g/mol
• Exact Mass: 452.21
• IUPAC Name: 4-[methyl-[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)C2CCC(C(=O)NCc3ccccc3OC(F)(F)F)CC2)n1
• InChI: InChI=1S/C21H27F3N6O2/c1-13-27-19(25-2)29-20(28-13)30(3)16-10-8-14(9-11-16)18(31)26-12-15-6-4-5-7-17(15)32-21(22,23)24/h4-7,14,16H,8-12H2,1-3H3,(H,26,31)(H,25,27,28,29)
• InChIKey: WAXQQMREVSIAPI-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.48
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[methyl-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxamide (CID 25260810) is 4-[methyl-[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 4-[methyl-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-[methyl-[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)C2CCC(C(=O)NCc3ccccc3OC(F)(F)F)CC2)n1.

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

The InChIKey is WAXQQMREVSIAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N6O2/c1-13-27-19(25-2)29-20(28-13)30(3)16-10-8-14(9-11-16)18(31)26-12-15-6-4-5-7-17(15)32-21(22,23)24/h4-7,14,16H,8-12H2,1-3H3,(H,26,31)(H,25,27,28,29).

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

4-[methyl-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 452.48 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[methyl-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 25260810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).