N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

C22H18Cl3F6NO3S — CID 130236564

IUPACN-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESCC(CS(=O)(=O)CC(F)(F)F)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1
InChIInChI=1S/C22H18Cl3F6NO3S/c1-12(10-36(34,35)11-21(26,27)28)32-20(33)14-5-2-13(3-6-14)4-7-16(22(29,30)31)15-8-17(23)19(25)18(24)9-15/h2-9,12,16H,10-11H2,1H3,(H,32,33)/b7-4+
InChIKeyJBJQCFFKKJSHNG-QPJJXVBHSA-N
MW596.80 g/mol
LogP7.10
Rot. Bonds8

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

N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 130236564) has the molecular formula C22H18Cl3F6NO3S and a molecular weight of 596.80 g/mol. Its IUPAC name is N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

Compound NameN-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
PubChem CID130236564
Molecular FormulaC22H18Cl3F6NO3S
Molecular Weight596.80 g/mol
Exact Mass595.00
IUPAC NameN-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
SMILESCC(CS(=O)(=O)CC(F)(F)F)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1
InChIInChI=1S/C22H18Cl3F6NO3S/c1-12(10-36(34,35)11-21(26,27)28)32-20(33)14-5-2-13(3-6-14)4-7-16(22(29,30)31)15-8-17(23)19(25)18(24)9-15/h2-9,12,16H,10-11H2,1H3,(H,32,33)/b7-4+
InChIKeyJBJQCFFKKJSHNG-QPJJXVBHSA-N
XLogP7.10
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.80
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 118555559
N-[1-(2,2,2-trifluoroethylsulfonyl)butan-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 130236347
4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
CID 130236604
1-(2,2,2-trifluoroethyl)-3-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]urea
CID 118887259
2-methyl-N-[(2R)-1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 130236566
N'-methyl-N'-propanoyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide
CID 126728562
3-ethyl-1-methyl-1-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]urea
CID 118887256
4-[(E)-3-(3,5-dichlorophenyl)-4,4-difluoropent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
CID 130236642
2-(difluoromethyl)-N-[1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 130236494
2,2-dimethyl-4-oxo-N-(2,2,2-trifluoroethyl)-4-[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]butanamide
CID 147679196
2-bromo-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 118567413
4-[(Z)-3-[3,4-dichloro-5-(difluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
CID 130237468

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The IUPAC name of N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 130236564) is N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.
What is the SMILES notation for N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The canonical SMILES for N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is CC(CS(=O)(=O)CC(F)(F)F)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1.
What is the InChIKey of N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
The InChIKey is JBJQCFFKKJSHNG-QPJJXVBHSA-N. The full InChI is InChI=1S/C22H18Cl3F6NO3S/c1-12(10-36(34,35)11-21(26,27)28)32-20(33)14-5-2-13(3-6-14)4-7-16(22(29,30)31)15-8-17(23)19(25)18(24)9-15/h2-9,12,16H,10-11H2,1H3,(H,32,33)/b7-4+.
What are the key properties of N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?
N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 596.80 g/mol, XLogP of 7.10, 8 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]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 130236564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).