4-[(E)-3-(3,5-dichloro-4-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-2-(trifluoromethyl)benzamide

C24H17Cl2F9N2O2S — CID 130236608

About 4-[(E)-3-(3,5-dichloro-4-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-2-(trifluoromethyl)benzamide

4-[(E)-3-(3,5-dichloro-4-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 130236608) has the molecular formula C24H17Cl2F9N2O2S and a molecular weight of 639.37 g/mol. Its IUPAC name is 4-[(E)-3-(3,5-dichloro-4-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(E)-3-(3,5-dichloro-4-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-2-(trifluoromethyl)benzamide
• PubChem CID: 130236608
• Molecular Formula: C24H17Cl2F9N2O2S
• Molecular Weight: 639.37 g/mol
• Exact Mass: 638.02
• IUPAC Name: 4-[(E)-3-(3,5-dichloro-4-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-2-(trifluoromethyl)benzamide
• SMILES: C[C@H](CS(=O)CC(F)(F)F)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(C#N)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C24H17Cl2F9N2O2S/c1-12(10-40(39)11-22(27,28)29)37-21(38)15-4-2-13(6-18(15)24(33,34)35)3-5-17(23(30,31)32)14-7-19(25)16(9-36)20(26)8-14/h2-8,12,17H,10-11H2,1H3,(H,37,38)/b5-3+/t12-,17?,40?/m1/s1
• InChIKey: PRPIDERMMGQJDA-CUKUJRBQSA-N
• XLogP: 7.67
• TPSA: 69.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.37
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3,5-dichloro-4-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-2-(trifluoromethyl)benzamide?

The IUPAC name of 4-[(E)-3-(3,5-dichloro-4-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-2-(trifluoromethyl)benzamide (CID 130236608) is 4-[(E)-3-(3,5-dichloro-4-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-[(E)-3-(3,5-dichloro-4-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for 4-[(E)-3-(3,5-dichloro-4-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-2-(trifluoromethyl)benzamide is C[C@H](CS(=O)CC(F)(F)F)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(C#N)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of 4-[(E)-3-(3,5-dichloro-4-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-2-(trifluoromethyl)benzamide?

The InChIKey is PRPIDERMMGQJDA-CUKUJRBQSA-N. The full InChI is InChI=1S/C24H17Cl2F9N2O2S/c1-12(10-40(39)11-22(27,28)29)37-21(38)15-4-2-13(6-18(15)24(33,34)35)3-5-17(23(30,31)32)14-7-19(25)16(9-36)20(26)8-14/h2-8,12,17H,10-11H2,1H3,(H,37,38)/b5-3+/t12-,17?,40?/m1/s1.

What are the key properties of 4-[(E)-3-(3,5-dichloro-4-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-2-(trifluoromethyl)benzamide?

4-[(E)-3-(3,5-dichloro-4-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 639.37 g/mol, XLogP of 7.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-(3,5-dichloro-4-cyanophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 130236608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).