N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)hex-1-enyl]benzamide

C25H21Cl3F9NO3S — CID 130237342

About N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)hex-1-enyl]benzamide

N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)hex-1-enyl]benzamide (PubChem CID 130237342) has the molecular formula C25H21Cl3F9NO3S and a molecular weight of 692.86 g/mol. Its IUPAC name is N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)hex-1-enyl]benzamide.

Molecular Properties

• Compound Name: N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)hex-1-enyl]benzamide
• PubChem CID: 130237342
• Molecular Formula: C25H21Cl3F9NO3S
• Molecular Weight: 692.86 g/mol
• Exact Mass: 691.02
• IUPAC Name: N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)hex-1-enyl]benzamide
• SMILES: CCC(F)(F)C(/C=C(\F)c1ccc(C(=O)NC(C)CS(=O)(=O)CC(F)(F)F)c(C(F)(F)F)c1)c1cc(Cl)c(Cl)c(Cl)c1
• InChI: InChI=1S/C25H21Cl3F9NO3S/c1-3-23(30,31)16(14-7-18(26)21(28)19(27)8-14)9-20(29)13-4-5-15(17(6-13)25(35,36)37)22(39)38-12(2)10-42(40,41)11-24(32,33)34/h4-9,12,16H,3,10-11H2,1-2H3,(H,38,39)/b20-9-
• InChIKey: RGIVFZLXWQZUTC-UKWGHVSLSA-N
• XLogP: 8.90
• TPSA: 63.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.86
LogP ≤ 5	8.90
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 N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)hex-1-enyl]benzamide?

The IUPAC name of N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)hex-1-enyl]benzamide (CID 130237342) is N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)hex-1-enyl]benzamide.

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

The canonical SMILES for N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)hex-1-enyl]benzamide is CCC(F)(F)C(/C=C(\F)c1ccc(C(=O)NC(C)CS(=O)(=O)CC(F)(F)F)c(C(F)(F)F)c1)c1cc(Cl)c(Cl)c(Cl)c1.

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

The InChIKey is RGIVFZLXWQZUTC-UKWGHVSLSA-N. The full InChI is InChI=1S/C25H21Cl3F9NO3S/c1-3-23(30,31)16(14-7-18(26)21(28)19(27)8-14)9-20(29)13-4-5-15(17(6-13)25(35,36)37)22(39)38-12(2)10-42(40,41)11-24(32,33)34/h4-9,12,16H,3,10-11H2,1-2H3,(H,38,39)/b20-9-.

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

N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)hex-1-enyl]benzamide has a molecular weight of 692.86 g/mol, XLogP of 8.90, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)hex-1-enyl]benzamide is sourced from PubChem (CID 130237342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).