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

C39H46Cl3F3N12O2 — CID 87421591

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

N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[1-[(2,4-dichlorophenyl)methylcarbamoyl]-4-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexyl]-4-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 87421591) has the molecular formula C39H46Cl3F3N12O2 and a molecular weight of 878.23 g/mol. Its IUPAC name is N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[1-[(2,4-dichlorophenyl)methylcarbamoyl]-4-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexyl]-4-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[1-[(2,4-dichlorophenyl)methylcarbamoyl]-4-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexyl]-4-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
• PubChem CID: 87421591
• Molecular Formula: C39H46Cl3F3N12O2
• Molecular Weight: 878.23 g/mol
• Exact Mass: 876.29
• IUPAC Name: N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[1-[(2,4-dichlorophenyl)methylcarbamoyl]-4-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexyl]-4-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
• SMILES: CNc1nc(C)nc(NC2CCC(C(=O)NCc3ccc(Cl)cc3Cl)(C3(C(=O)NCc4ccc(Cl)cc4C(F)(F)F)CCC(Nc4nc(C)nc(NC)n4)CC3)CC2)n1
• InChI: InChI=1S/C39H46Cl3F3N12O2/c1-21-50-33(46-3)56-35(52-21)54-27-9-13-37(14-10-27,31(58)48-19-23-5-7-25(40)17-29(23)39(43,44)45)38(32(59)49-20-24-6-8-26(41)18-30(24)42)15-11-28(12-16-38)55-36-53-22(2)51-34(47-4)57-36/h5-8,17-18,27-28H,9-16,19-20H2,1-4H3,(H,48,58)(H,49,59)(H2,46,50,52,54,56)(H2,47,51,53,55,57)
• InChIKey: ZGXCVNFNRJKWFI-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 183.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	878.23
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[1-[(2,4-dichlorophenyl)methylcarbamoyl]-4-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexyl]-4-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide (CID 87421591) is N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[1-[(2,4-dichlorophenyl)methylcarbamoyl]-4-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexyl]-4-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide.

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

The canonical SMILES for N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[1-[(2,4-dichlorophenyl)methylcarbamoyl]-4-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexyl]-4-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide is CNc1nc(C)nc(NC2CCC(C(=O)NCc3ccc(Cl)cc3Cl)(C3(C(=O)NCc4ccc(Cl)cc4C(F)(F)F)CCC(Nc4nc(C)nc(NC)n4)CC3)CC2)n1.

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

The InChIKey is ZGXCVNFNRJKWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46Cl3F3N12O2/c1-21-50-33(46-3)56-35(52-21)54-27-9-13-37(14-10-27,31(58)48-19-23-5-7-25(40)17-29(23)39(43,44)45)38(32(59)49-20-24-6-8-26(41)18-30(24)42)15-11-28(12-16-38)55-36-53-22(2)51-34(47-4)57-36/h5-8,17-18,27-28H,9-16,19-20H2,1-4H3,(H,48,58)(H,49,59)(H2,46,50,52,54,56)(H2,47,51,53,55,57).

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

N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[1-[(2,4-dichlorophenyl)methylcarbamoyl]-4-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexyl]-4-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 878.23 g/mol, XLogP of 7.75, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-[1-[(2,4-dichlorophenyl)methylcarbamoyl]-4-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexyl]-4-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 87421591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).