4-[(Z)-3-(3,4-dichlorophenyl)-1,4,4-trifluoropent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-2-(trifluoromethyl)benzamide

C24H20Cl2F9NOS — CID 130237289

About 4-[(Z)-3-(3,4-dichlorophenyl)-1,4,4-trifluoropent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-2-(trifluoromethyl)benzamide

4-[(Z)-3-(3,4-dichlorophenyl)-1,4,4-trifluoropent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 130237289) has the molecular formula C24H20Cl2F9NOS and a molecular weight of 612.39 g/mol. Its IUPAC name is 4-[(Z)-3-(3,4-dichlorophenyl)-1,4,4-trifluoropent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(Z)-3-(3,4-dichlorophenyl)-1,4,4-trifluoropent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-2-(trifluoromethyl)benzamide
• PubChem CID: 130237289
• Molecular Formula: C24H20Cl2F9NOS
• Molecular Weight: 612.39 g/mol
• Exact Mass: 611.05
• IUPAC Name: 4-[(Z)-3-(3,4-dichlorophenyl)-1,4,4-trifluoropent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-2-(trifluoromethyl)benzamide
• SMILES: CC(CSCC(F)(F)F)NC(=O)c1ccc(/C(F)=C/C(c2ccc(Cl)c(Cl)c2)C(C)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C24H20Cl2F9NOS/c1-12(10-38-11-23(30,31)32)36-21(37)15-5-3-14(7-17(15)24(33,34)35)20(27)9-16(22(2,28)29)13-4-6-18(25)19(26)8-13/h3-9,12,16H,10-11H2,1-2H3,(H,36,37)/b20-9-
• InChIKey: CFXKCXZJQXYVPX-UKWGHVSLSA-N
• XLogP: 9.18
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.39
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-(3,4-dichlorophenyl)-1,4,4-trifluoropent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-2-(trifluoromethyl)benzamide?

The IUPAC name of 4-[(Z)-3-(3,4-dichlorophenyl)-1,4,4-trifluoropent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-2-(trifluoromethyl)benzamide (CID 130237289) is 4-[(Z)-3-(3,4-dichlorophenyl)-1,4,4-trifluoropent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-[(Z)-3-(3,4-dichlorophenyl)-1,4,4-trifluoropent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for 4-[(Z)-3-(3,4-dichlorophenyl)-1,4,4-trifluoropent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-2-(trifluoromethyl)benzamide is CC(CSCC(F)(F)F)NC(=O)c1ccc(/C(F)=C/C(c2ccc(Cl)c(Cl)c2)C(C)(F)F)cc1C(F)(F)F.

What is the InChIKey of 4-[(Z)-3-(3,4-dichlorophenyl)-1,4,4-trifluoropent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-2-(trifluoromethyl)benzamide?

The InChIKey is CFXKCXZJQXYVPX-UKWGHVSLSA-N. The full InChI is InChI=1S/C24H20Cl2F9NOS/c1-12(10-38-11-23(30,31)32)36-21(37)15-5-3-14(7-17(15)24(33,34)35)20(27)9-16(22(2,28)29)13-4-6-18(25)19(26)8-13/h3-9,12,16H,10-11H2,1-2H3,(H,36,37)/b20-9-.

What are the key properties of 4-[(Z)-3-(3,4-dichlorophenyl)-1,4,4-trifluoropent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-2-(trifluoromethyl)benzamide?

4-[(Z)-3-(3,4-dichlorophenyl)-1,4,4-trifluoropent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 612.39 g/mol, XLogP of 9.18, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-3-(3,4-dichlorophenyl)-1,4,4-trifluoropent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 130237289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).