3-[(2R)-1-methylsulfonylpropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide

C22H17Cl3F7NO3S — CID 140800283

About 3-[(2R)-1-methylsulfonylpropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide

3-[(2R)-1-methylsulfonylpropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide (PubChem CID 140800283) has the molecular formula C22H17Cl3F7NO3S and a molecular weight of 614.79 g/mol. Its IUPAC name is 3-[(2R)-1-methylsulfonylpropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-[(2R)-1-methylsulfonylpropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
• PubChem CID: 140800283
• Molecular Formula: C22H17Cl3F7NO3S
• Molecular Weight: 614.79 g/mol
• Exact Mass: 612.99
• IUPAC Name: 3-[(2R)-1-methylsulfonylpropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
• SMILES: C[C@@H](CS(C)(=O)=O)c1c(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc(C(N)=O)c1C(F)(F)F
• InChI: InChI=1S/C22H17Cl3F7NO3S/c1-9(8-37(2,35)36)17-11(3-4-12(20(33)34)18(17)22(30,31)32)16(26)7-13(21(27,28)29)10-5-14(23)19(25)15(24)6-10/h3-7,9,13H,8H2,1-2H3,(H2,33,34)/b16-7-/t9-,13?/m0/s1
• InChIKey: FZDBUUYXIAADID-CJFJGOTPSA-N
• XLogP: 7.57
• TPSA: 77.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.79
LogP ≤ 5	7.57
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 3-[(2R)-1-methylsulfonylpropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?

The IUPAC name of 3-[(2R)-1-methylsulfonylpropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide (CID 140800283) is 3-[(2R)-1-methylsulfonylpropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for 3-[(2R)-1-methylsulfonylpropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for 3-[(2R)-1-methylsulfonylpropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide is C[C@@H](CS(C)(=O)=O)c1c(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc(C(N)=O)c1C(F)(F)F.

What is the InChIKey of 3-[(2R)-1-methylsulfonylpropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?

The InChIKey is FZDBUUYXIAADID-CJFJGOTPSA-N. The full InChI is InChI=1S/C22H17Cl3F7NO3S/c1-9(8-37(2,35)36)17-11(3-4-12(20(33)34)18(17)22(30,31)32)16(26)7-13(21(27,28)29)10-5-14(23)19(25)15(24)6-10/h3-7,9,13H,8H2,1-2H3,(H2,33,34)/b16-7-/t9-,13?/m0/s1.

What are the key properties of 3-[(2R)-1-methylsulfonylpropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide?

3-[(2R)-1-methylsulfonylpropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide has a molecular weight of 614.79 g/mol, XLogP of 7.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-1-methylsulfonylpropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 140800283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).