4-[(E)-4,4-difluoro-3-[4-fluoro-3-(trifluoromethyl)phenyl]pent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide

C25H21F12NO3S — CID 130236620

About 4-[(E)-4,4-difluoro-3-[4-fluoro-3-(trifluoromethyl)phenyl]pent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide

4-[(E)-4,4-difluoro-3-[4-fluoro-3-(trifluoromethyl)phenyl]pent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 130236620) has the molecular formula C25H21F12NO3S and a molecular weight of 643.49 g/mol. Its IUPAC name is 4-[(E)-4,4-difluoro-3-[4-fluoro-3-(trifluoromethyl)phenyl]pent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(E)-4,4-difluoro-3-[4-fluoro-3-(trifluoromethyl)phenyl]pent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
• PubChem CID: 130236620
• Molecular Formula: C25H21F12NO3S
• Molecular Weight: 643.49 g/mol
• Exact Mass: 643.11
• IUPAC Name: 4-[(E)-4,4-difluoro-3-[4-fluoro-3-(trifluoromethyl)phenyl]pent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
• SMILES: CC(CS(=O)(=O)CC(F)(F)F)NC(=O)c1ccc(/C=C/C(c2ccc(F)c(C(F)(F)F)c2)C(C)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C25H21F12NO3S/c1-13(11-42(40,41)12-23(29,30)31)38-21(39)16-6-3-14(9-18(16)24(32,33)34)4-7-17(22(2,27)28)15-5-8-20(26)19(10-15)25(35,36)37/h3-10,13,17H,11-12H2,1-2H3,(H,38,39)/b7-4+
• InChIKey: ODWNHBFLQITPIM-QPJJXVBHSA-N
• XLogP: 7.41
• TPSA: 63.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.49
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4,4-difluoro-3-[4-fluoro-3-(trifluoromethyl)phenyl]pent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide?

The IUPAC name of 4-[(E)-4,4-difluoro-3-[4-fluoro-3-(trifluoromethyl)phenyl]pent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide (CID 130236620) is 4-[(E)-4,4-difluoro-3-[4-fluoro-3-(trifluoromethyl)phenyl]pent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-[(E)-4,4-difluoro-3-[4-fluoro-3-(trifluoromethyl)phenyl]pent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for 4-[(E)-4,4-difluoro-3-[4-fluoro-3-(trifluoromethyl)phenyl]pent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide is CC(CS(=O)(=O)CC(F)(F)F)NC(=O)c1ccc(/C=C/C(c2ccc(F)c(C(F)(F)F)c2)C(C)(F)F)cc1C(F)(F)F.

What is the InChIKey of 4-[(E)-4,4-difluoro-3-[4-fluoro-3-(trifluoromethyl)phenyl]pent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide?

The InChIKey is ODWNHBFLQITPIM-QPJJXVBHSA-N. The full InChI is InChI=1S/C25H21F12NO3S/c1-13(11-42(40,41)12-23(29,30)31)38-21(39)16-6-3-14(9-18(16)24(32,33)34)4-7-17(22(2,27)28)15-5-8-20(26)19(10-15)25(35,36)37/h3-10,13,17H,11-12H2,1-2H3,(H,38,39)/b7-4+.

What are the key properties of 4-[(E)-4,4-difluoro-3-[4-fluoro-3-(trifluoromethyl)phenyl]pent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide?

4-[(E)-4,4-difluoro-3-[4-fluoro-3-(trifluoromethyl)phenyl]pent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 643.49 g/mol, XLogP of 7.41, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-4,4-difluoro-3-[4-fluoro-3-(trifluoromethyl)phenyl]pent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 130236620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).