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

C25H25ClF3N5O4S — CID 153035858

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

2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-N,N-dimethyl-2-oxoethanesulfonamide (PubChem CID 153035858) has the molecular formula C25H25ClF3N5O4S and a molecular weight of 584.02 g/mol. Its IUPAC name is 2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-N,N-dimethyl-2-oxoethanesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-N,N-dimethyl-2-oxoethanesulfonamide
• PubChem CID: 153035858
• Molecular Formula: C25H25ClF3N5O4S
• Molecular Weight: 584.02 g/mol
• Exact Mass: 583.13
• IUPAC Name: 2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-N,N-dimethyl-2-oxoethanesulfonamide
• SMILES: CN(C)S(=O)(=O)CC(=O)c1ccc(Cc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1
• InChI: InChI=1S/C25H25ClF3N5O4S/c1-34(2)39(36,37)14-20(35)17-5-3-16(4-6-17)13-21-30-22(32-23(31-21)38-15-25(27,28)29)33-24(11-12-24)18-7-9-19(26)10-8-18/h3-10H,11-15H2,1-2H3,(H,30,31,32,33)
• InChIKey: VESPHFVABMQLLS-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 114.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.02
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-N,N-dimethyl-2-oxoethanesulfonamide (CID 153035858) is 2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-N,N-dimethyl-2-oxoethanesulfonamide.

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

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

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

The InChIKey is VESPHFVABMQLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N5O4S/c1-34(2)39(36,37)14-20(35)17-5-3-16(4-6-17)13-21-30-22(32-23(31-21)38-15-25(27,28)29)33-24(11-12-24)18-7-9-19(26)10-8-18/h3-10H,11-15H2,1-2H3,(H,30,31,32,33).

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

2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-N,N-dimethyl-2-oxoethanesulfonamide has a molecular weight of 584.02 g/mol, XLogP of 4.23, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-N,N-dimethyl-2-oxoethanesulfonamide is sourced from PubChem (CID 153035858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).