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

C25H26ClF3N6O — CID 25261128

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

N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 25261128) has the molecular formula C25H26ClF3N6O and a molecular weight of 518.97 g/mol. Its IUPAC name is N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
• PubChem CID: 25261128
• Molecular Formula: C25H26ClF3N6O
• Molecular Weight: 518.97 g/mol
• Exact Mass: 518.18
• IUPAC Name: N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
• SMILES: CNc1nc(NC2CCC(C(=O)NCc3cc(Cl)cc(C(F)(F)F)c3)CC2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C25H26ClF3N6O/c1-30-23-33-21(16-5-3-2-4-6-16)34-24(35-23)32-20-9-7-17(8-10-20)22(36)31-14-15-11-18(25(27,28)29)13-19(26)12-15/h2-6,11-13,17,20H,7-10,14H2,1H3,(H,31,36)(H2,30,32,33,34,35)
• InChIKey: JFAHYMJFJWGPMT-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 91.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.97
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide (CID 25261128) is N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide.

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

The canonical SMILES for N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide is CNc1nc(NC2CCC(C(=O)NCc3cc(Cl)cc(C(F)(F)F)c3)CC2)nc(-c2ccccc2)n1.

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

The InChIKey is JFAHYMJFJWGPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N6O/c1-30-23-33-21(16-5-3-2-4-6-16)34-24(35-23)32-20-9-7-17(8-10-20)22(36)31-14-15-11-18(25(27,28)29)13-19(26)12-15/h2-6,11-13,17,20H,7-10,14H2,1H3,(H,31,36)(H2,30,32,33,34,35).

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

N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 518.97 g/mol, XLogP of 5.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 25261128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).