4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide

C23H17Br2F10NO3S — CID 130237427

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

4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 130237427) has the molecular formula C23H17Br2F10NO3S and a molecular weight of 737.25 g/mol. Its IUPAC name is 4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
• PubChem CID: 130237427
• Molecular Formula: C23H17Br2F10NO3S
• Molecular Weight: 737.25 g/mol
• Exact Mass: 734.91
• IUPAC Name: 4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
• SMILES: C[C@H](CS(=O)(=O)CC(F)(F)F)NC(=O)c1ccc(/C(F)=C/C(c2ccc(Br)c(Br)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C23H17Br2F10NO3S/c1-11(9-40(38,39)10-21(27,28)29)36-20(37)14-4-2-13(6-16(14)23(33,34)35)19(26)8-15(22(30,31)32)12-3-5-17(24)18(25)7-12/h2-8,11,15H,9-10H2,1H3,(H,36,37)/b19-8-/t11-,15?/m1/s1
• InChIKey: QTIKUYLOMURQPU-LWTPFMNXSA-N
• XLogP: 7.98
• TPSA: 63.24 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	737.25
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide (CID 130237427) is 4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide.

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

The canonical SMILES for 4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide is C[C@H](CS(=O)(=O)CC(F)(F)F)NC(=O)c1ccc(/C(F)=C/C(c2ccc(Br)c(Br)c2)C(F)(F)F)cc1C(F)(F)F.

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

The InChIKey is QTIKUYLOMURQPU-LWTPFMNXSA-N. The full InChI is InChI=1S/C23H17Br2F10NO3S/c1-11(9-40(38,39)10-21(27,28)29)36-20(37)14-4-2-13(6-16(14)23(33,34)35)19(26)8-15(22(30,31)32)12-3-5-17(24)18(25)7-12/h2-8,11,15H,9-10H2,1H3,(H,36,37)/b19-8-/t11-,15?/m1/s1.

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

4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 737.25 g/mol, XLogP of 7.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-3-(3,4-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 130237427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).