4-[(E)-3-[3-bromo-5-(2,2,2-trifluoroethoxy)phenyl]-4,4-difluoropent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide

C26H23BrF11NO4S — CID 130236390

IUPAC4-[(E)-3-[3-bromo-5-(2,2,2-trifluoroethoxy)phenyl]-4,4-difluoropent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
SMILESCC(CS(=O)(=O)CC(F)(F)F)NC(=O)c1ccc(/C=C/C(c2cc(Br)cc(OCC(F)(F)F)c2)C(C)(F)F)cc1C(F)(F)F
InChIInChI=1S/C26H23BrF11NO4S/c1-14(11-44(41,42)13-25(33,34)35)39-22(40)19-5-3-15(7-21(19)26(36,37)38)4-6-20(23(2,28)29)16-8-17(27)10-18(9-16)43-12-24(30,31)32/h3-10,14,20H,11-13H2,1-2H3,(H,39,40)/b6-4+
InChIKeyGAMOLPIDIVCWKN-GQCTYLIASA-N
MW734.42 g/mol
LogP7.96
Rot. Bonds11

About 4-[(E)-3-[3-bromo-5-(2,2,2-trifluoroethoxy)phenyl]-4,4-difluoropent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide

4-[(E)-3-[3-bromo-5-(2,2,2-trifluoroethoxy)phenyl]-4,4-difluoropent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 130236390) has the molecular formula C26H23BrF11NO4S and a molecular weight of 734.42 g/mol. Its IUPAC name is 4-[(E)-3-[3-bromo-5-(2,2,2-trifluoroethoxy)phenyl]-4,4-difluoropent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(E)-3-[3-bromo-5-(2,2,2-trifluoroethoxy)phenyl]-4,4-difluoropent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
PubChem CID130236390
Molecular FormulaC26H23BrF11NO4S
Molecular Weight734.42 g/mol
Exact Mass733.04
IUPAC Name4-[(E)-3-[3-bromo-5-(2,2,2-trifluoroethoxy)phenyl]-4,4-difluoropent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
SMILESCC(CS(=O)(=O)CC(F)(F)F)NC(=O)c1ccc(/C=C/C(c2cc(Br)cc(OCC(F)(F)F)c2)C(C)(F)F)cc1C(F)(F)F
InChIInChI=1S/C26H23BrF11NO4S/c1-14(11-44(41,42)13-25(33,34)35)39-22(40)19-5-3-15(7-21(19)26(36,37)38)4-6-20(23(2,28)29)16-8-17(27)10-18(9-16)43-12-24(30,31)32/h3-10,14,20H,11-13H2,1-2H3,(H,39,40)/b6-4+
InChIKeyGAMOLPIDIVCWKN-GQCTYLIASA-N
XLogP7.96
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.42
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
(3S)-1-[4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]-2-(trifluoromethyl)phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfonyl)butan-1-one
CID 149487156
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)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-(trifluoromethyl)benzamide
CID 118555603
4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-2-(trifluoromethyl)benzamide
CID 90226695
(3S)-1-[2-bromo-4-[(E)-4,4-difluoro-3-(3,4,5-trichlorophenyl)pent-1-enyl]phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfonyl)butan-1-one
CID 159879806
N-[(Z,2R)-5-methyl-4-oxohept-5-en-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 157406302
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
4-[(E)-3-(3,5-dibromo-4-chlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfinyl)propan-2-yl]-2-(trifluoromethyl)benzamide
CID 130236675
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
4-[(Z)-3-(4-chloro-3,5-dimethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
CID 130237456

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[3-bromo-5-(2,2,2-trifluoroethoxy)phenyl]-4,4-difluoropent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(E)-3-[3-bromo-5-(2,2,2-trifluoroethoxy)phenyl]-4,4-difluoropent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide (CID 130236390) is 4-[(E)-3-[3-bromo-5-(2,2,2-trifluoroethoxy)phenyl]-4,4-difluoropent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(E)-3-[3-bromo-5-(2,2,2-trifluoroethoxy)phenyl]-4,4-difluoropent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(E)-3-[3-bromo-5-(2,2,2-trifluoroethoxy)phenyl]-4,4-difluoropent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide is CC(CS(=O)(=O)CC(F)(F)F)NC(=O)c1ccc(/C=C/C(c2cc(Br)cc(OCC(F)(F)F)c2)C(C)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[(E)-3-[3-bromo-5-(2,2,2-trifluoroethoxy)phenyl]-4,4-difluoropent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is GAMOLPIDIVCWKN-GQCTYLIASA-N. The full InChI is InChI=1S/C26H23BrF11NO4S/c1-14(11-44(41,42)13-25(33,34)35)39-22(40)19-5-3-15(7-21(19)26(36,37)38)4-6-20(23(2,28)29)16-8-17(27)10-18(9-16)43-12-24(30,31)32/h3-10,14,20H,11-13H2,1-2H3,(H,39,40)/b6-4+.
What are the key properties of 4-[(E)-3-[3-bromo-5-(2,2,2-trifluoroethoxy)phenyl]-4,4-difluoropent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide?
4-[(E)-3-[3-bromo-5-(2,2,2-trifluoroethoxy)phenyl]-4,4-difluoropent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 734.42 g/mol, XLogP of 7.96, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[3-bromo-5-(2,2,2-trifluoroethoxy)phenyl]-4,4-difluoropent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 130236390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).