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

C35H40ClF3N4O5S — CID 161040535

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

1-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-4,4-dimethyl-6-(1-propylcyclopropyl)sulfonylhexane-1,5-dione (PubChem CID 161040535) has the molecular formula C35H40ClF3N4O5S and a molecular weight of 721.24 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]-4,4-dimethyl-6-(1-propylcyclopropyl)sulfonylhexane-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]-4,4-dimethyl-6-(1-propylcyclopropyl)sulfonylhexane-1,5-dione
• PubChem CID: 161040535
• Molecular Formula: C35H40ClF3N4O5S
• Molecular Weight: 721.24 g/mol
• Exact Mass: 720.24
• IUPAC Name: 1-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-4,4-dimethyl-6-(1-propylcyclopropyl)sulfonylhexane-1,5-dione
• SMILES: CCCC1(S(=O)(=O)CC(=O)C(C)(C)CCC(=O)c2ccc(Cc3nc(NC4(c5ccc(Cl)cc5)CC4)nc(OCC(F)(F)F)n3)cc2)CC1
• InChI: InChI=1S/C35H40ClF3N4O5S/c1-4-14-33(16-17-33)49(46,47)21-28(45)32(2,3)15-13-27(44)24-7-5-23(6-8-24)20-29-40-30(42-31(41-29)48-22-35(37,38)39)43-34(18-19-34)25-9-11-26(36)12-10-25/h5-12H,4,13-22H2,1-3H3,(H,40,41,42,43)
• InChIKey: UAVAEAMHUACPKB-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 128.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.24
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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]-4,4-dimethyl-6-(1-propylcyclopropyl)sulfonylhexane-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]-4,4-dimethyl-6-(1-propylcyclopropyl)sulfonylhexane-1,5-dione (CID 161040535) is 1-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-4,4-dimethyl-6-(1-propylcyclopropyl)sulfonylhexane-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]-4,4-dimethyl-6-(1-propylcyclopropyl)sulfonylhexane-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]-4,4-dimethyl-6-(1-propylcyclopropyl)sulfonylhexane-1,5-dione is CCCC1(S(=O)(=O)CC(=O)C(C)(C)CCC(=O)c2ccc(Cc3nc(NC4(c5ccc(Cl)cc5)CC4)nc(OCC(F)(F)F)n3)cc2)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]-4,4-dimethyl-6-(1-propylcyclopropyl)sulfonylhexane-1,5-dione?

The InChIKey is UAVAEAMHUACPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40ClF3N4O5S/c1-4-14-33(16-17-33)49(46,47)21-28(45)32(2,3)15-13-27(44)24-7-5-23(6-8-24)20-29-40-30(42-31(41-29)48-22-35(37,38)39)43-34(18-19-34)25-9-11-26(36)12-10-25/h5-12H,4,13-22H2,1-3H3,(H,40,41,42,43).

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]-4,4-dimethyl-6-(1-propylcyclopropyl)sulfonylhexane-1,5-dione?

1-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-4,4-dimethyl-6-(1-propylcyclopropyl)sulfonylhexane-1,5-dione has a molecular weight of 721.24 g/mol, XLogP of 7.46, 17 rotatable bonds, 1 hydrogen bond donors, and 9 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]-4,4-dimethyl-6-(1-propylcyclopropyl)sulfonylhexane-1,5-dione is sourced from PubChem (CID 161040535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).