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

C23H16ClF12NO3S — CID 130237492

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

4-[(Z)-3-(3-chloro-4,5-difluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 130237492) has the molecular formula C23H16ClF12NO3S and a molecular weight of 649.88 g/mol. Its IUPAC name is 4-[(Z)-3-(3-chloro-4,5-difluorophenyl)-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-chloro-4,5-difluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
• PubChem CID: 130237492
• Molecular Formula: C23H16ClF12NO3S
• Molecular Weight: 649.88 g/mol
• Exact Mass: 649.03
• IUPAC Name: 4-[(Z)-3-(3-chloro-4,5-difluorophenyl)-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(c2cc(F)c(F)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C23H16ClF12NO3S/c1-10(8-41(39,40)9-21(28,29)30)37-20(38)13-3-2-11(4-15(13)23(34,35)36)17(25)7-14(22(31,32)33)12-5-16(24)19(27)18(26)6-12/h2-7,10,14H,8-9H2,1H3,(H,37,38)/b17-7-/t10-,14?/m1/s1
• InChIKey: LYJNGMOTUCYHMU-WJNQMGPJSA-N
• XLogP: 7.39
• 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	649.88
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-(3-chloro-4,5-difluorophenyl)-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-chloro-4,5-difluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide (CID 130237492) is 4-[(Z)-3-(3-chloro-4,5-difluorophenyl)-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-chloro-4,5-difluorophenyl)-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-chloro-4,5-difluorophenyl)-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(c2cc(F)c(F)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.

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

The InChIKey is LYJNGMOTUCYHMU-WJNQMGPJSA-N. The full InChI is InChI=1S/C23H16ClF12NO3S/c1-10(8-41(39,40)9-21(28,29)30)37-20(38)13-3-2-11(4-15(13)23(34,35)36)17(25)7-14(22(31,32)33)12-5-16(24)19(27)18(26)6-12/h2-7,10,14H,8-9H2,1H3,(H,37,38)/b17-7-/t10-,14?/m1/s1.

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

4-[(Z)-3-(3-chloro-4,5-difluorophenyl)-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 649.88 g/mol, XLogP of 7.39, 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-chloro-4,5-difluorophenyl)-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 130237492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).