1-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-6-(2-methoxyethylsulfonyl)-4,4-dimethylhexane-1,5-dione

C32H36ClF3N4O6S — CID 159556886

About 1-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-6-(2-methoxyethylsulfonyl)-4,4-dimethylhexane-1,5-dione

1-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-6-(2-methoxyethylsulfonyl)-4,4-dimethylhexane-1,5-dione (PubChem CID 159556886) has the molecular formula C32H36ClF3N4O6S and a molecular weight of 697.18 g/mol. Its IUPAC name is 1-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-6-(2-methoxyethylsulfonyl)-4,4-dimethylhexane-1,5-dione.

Molecular Properties

• Compound Name: 1-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-6-(2-methoxyethylsulfonyl)-4,4-dimethylhexane-1,5-dione
• PubChem CID: 159556886
• Molecular Formula: C32H36ClF3N4O6S
• Molecular Weight: 697.18 g/mol
• Exact Mass: 696.20
• IUPAC Name: 1-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-6-(2-methoxyethylsulfonyl)-4,4-dimethylhexane-1,5-dione
• SMILES: COCCS(=O)(=O)CC(=O)C(C)(C)CCC(=O)c1ccc(Cc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1
• InChI: InChI=1S/C32H36ClF3N4O6S/c1-30(2,26(42)19-47(43,44)17-16-45-3)13-12-25(41)22-6-4-21(5-7-22)18-27-37-28(39-29(38-27)46-20-32(34,35)36)40-31(14-15-31)23-8-10-24(33)11-9-23/h4-11H,12-20H2,1-3H3,(H,37,38,39,40)
• InChIKey: MGCLEBAJITXOOY-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 137.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.18
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-6-(2-methoxyethylsulfonyl)-4,4-dimethylhexane-1,5-dione?

The IUPAC name of 1-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-6-(2-methoxyethylsulfonyl)-4,4-dimethylhexane-1,5-dione (CID 159556886) is 1-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-6-(2-methoxyethylsulfonyl)-4,4-dimethylhexane-1,5-dione.

What is the SMILES notation for 1-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-6-(2-methoxyethylsulfonyl)-4,4-dimethylhexane-1,5-dione?

The canonical SMILES for 1-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-6-(2-methoxyethylsulfonyl)-4,4-dimethylhexane-1,5-dione is COCCS(=O)(=O)CC(=O)C(C)(C)CCC(=O)c1ccc(Cc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1.

What is the InChIKey of 1-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-6-(2-methoxyethylsulfonyl)-4,4-dimethylhexane-1,5-dione?

The InChIKey is MGCLEBAJITXOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClF3N4O6S/c1-30(2,26(42)19-47(43,44)17-16-45-3)13-12-25(41)22-6-4-21(5-7-22)18-27-37-28(39-29(38-27)46-20-32(34,35)36)40-31(14-15-31)23-8-10-24(33)11-9-23/h4-11H,12-20H2,1-3H3,(H,37,38,39,40).

What are the key properties of 1-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-6-(2-methoxyethylsulfonyl)-4,4-dimethylhexane-1,5-dione?

1-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-6-(2-methoxyethylsulfonyl)-4,4-dimethylhexane-1,5-dione has a molecular weight of 697.18 g/mol, XLogP of 5.78, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-6-(2-methoxyethylsulfonyl)-4,4-dimethylhexane-1,5-dione is sourced from PubChem (CID 159556886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).