4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide

C25H22ClF10NO3S — CID 130237456

About 4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide

4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 130237456) has the molecular formula C25H22ClF10NO3S and a molecular weight of 641.96 g/mol. Its IUPAC name is 4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
• PubChem CID: 130237456
• Molecular Formula: C25H22ClF10NO3S
• Molecular Weight: 641.96 g/mol
• Exact Mass: 641.08
• IUPAC Name: 4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
• SMILES: Cc1cc(C(/C=C(\F)c2ccc(C(=O)NC(C)CS(=O)(=O)CC(F)(F)F)c(C(F)(F)F)c2)C(F)(F)F)cc(C)c1Cl
• InChI: InChI=1S/C25H22ClF10NO3S/c1-12-6-16(7-13(2)21(12)26)18(24(31,32)33)9-20(27)15-4-5-17(19(8-15)25(34,35)36)22(38)37-14(3)10-41(39,40)11-23(28,29)30/h4-9,14,18H,10-11H2,1-3H3,(H,37,38)/b20-9-
• InChIKey: XRGIXINBVDMZKT-UKWGHVSLSA-N
• XLogP: 7.73
• TPSA: 63.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.96
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide?

The IUPAC name of 4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide (CID 130237456) is 4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for 4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide is Cc1cc(C(/C=C(\F)c2ccc(C(=O)NC(C)CS(=O)(=O)CC(F)(F)F)c(C(F)(F)F)c2)C(F)(F)F)cc(C)c1Cl.

What is the InChIKey of 4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide?

The InChIKey is XRGIXINBVDMZKT-UKWGHVSLSA-N. The full InChI is InChI=1S/C25H22ClF10NO3S/c1-12-6-16(7-13(2)21(12)26)18(24(31,32)33)9-20(27)15-4-5-17(19(8-15)25(34,35)36)22(38)37-14(3)10-41(39,40)11-23(28,29)30/h4-9,14,18H,10-11H2,1-3H3,(H,37,38)/b20-9-.

What are the key properties of 4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide?

4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 641.96 g/mol, XLogP of 7.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 130237456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).