4-[(Z)-3-(3-chloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzamide

C24H18ClF11N2O2 — CID 130236851

IUPAC4-[(Z)-3-(3-chloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzamide
SMILESC[C@@H](NC(=O)c1ccc(/C(F)=C/C(c2ccc(F)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)C(=O)N(C)CC(F)(F)F
InChIInChI=1S/C24H18ClF11N2O2/c1-11(21(40)38(2)10-22(28,29)30)37-20(39)14-5-3-13(7-16(14)24(34,35)36)19(27)9-15(23(31,32)33)12-4-6-18(26)17(25)8-12/h3-9,11,15H,10H2,1-2H3,(H,37,39)/b19-9-/t11-,15?/m1/s1
InChIKeyTVAYWPXZKNOLCF-ZVHPCQIWSA-N
MW610.85 g/mol
LogP7.29
Rot. Bonds7

About 4-[(Z)-3-(3-chloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzamide

4-[(Z)-3-(3-chloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 130236851) has the molecular formula C24H18ClF11N2O2 and a molecular weight of 610.85 g/mol. Its IUPAC name is 4-[(Z)-3-(3-chloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(Z)-3-(3-chloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzamide
PubChem CID130236851
Molecular FormulaC24H18ClF11N2O2
Molecular Weight610.85 g/mol
Exact Mass610.09
IUPAC Name4-[(Z)-3-(3-chloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzamide
SMILESC[C@@H](NC(=O)c1ccc(/C(F)=C/C(c2ccc(F)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)C(=O)N(C)CC(F)(F)F
InChIInChI=1S/C24H18ClF11N2O2/c1-11(21(40)38(2)10-22(28,29)30)37-20(39)14-5-3-13(7-16(14)24(34,35)36)19(27)9-15(23(31,32)33)12-4-6-18(26)17(25)8-12/h3-9,11,15H,10H2,1-2H3,(H,37,39)/b19-9-/t11-,15?/m1/s1
InChIKeyTVAYWPXZKNOLCF-ZVHPCQIWSA-N
XLogP7.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.85
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(Z)-3-(4-bromo-3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzamide
CID 130236761
N-[(2R)-1-oxo-1-[prop-2-enoxy(2,2,2-trifluoroethyl)amino]propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
CID 130237074
N-methyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)benzamide
CID 130238223
4-[(Z)-3-(3-bromo-4-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]-2-(trifluoromethyl)benzamide
CID 130237206
1-[[4-[(Z)-3-(3,4-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoyl]amino]-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 130236250
(3R)-1-[4-[(Z)-3-(3-chloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-7,7,7-trifluoro-3-methylheptane-1,5-dione
CID 159857546
4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)-N-[(E,2R)-7,7,7-trifluoro-3-oxohept-4-en-2-yl]benzamide
CID 130272385
4-[(Z)-3-(4-chloro-3-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
CID 130237267
4-[(Z)-3-(3,4-dichlorophenyl)-1,4,4-trifluoropent-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide
CID 130236789
4-[(Z)-3-[3-chloro-5-(difluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide
CID 130237102
N-[1-(butylamino)-1-oxopropan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
CID 130237203
N-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
CID 130236979

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-(3-chloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(Z)-3-(3-chloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzamide (CID 130236851) is 4-[(Z)-3-(3-chloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(Z)-3-(3-chloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(Z)-3-(3-chloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzamide is C[C@@H](NC(=O)c1ccc(/C(F)=C/C(c2ccc(F)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)C(=O)N(C)CC(F)(F)F.
What is the InChIKey of 4-[(Z)-3-(3-chloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is TVAYWPXZKNOLCF-ZVHPCQIWSA-N. The full InChI is InChI=1S/C24H18ClF11N2O2/c1-11(21(40)38(2)10-22(28,29)30)37-20(39)14-5-3-13(7-16(14)24(34,35)36)19(27)9-15(23(31,32)33)12-4-6-18(26)17(25)8-12/h3-9,11,15H,10H2,1-2H3,(H,37,39)/b19-9-/t11-,15?/m1/s1.
What are the key properties of 4-[(Z)-3-(3-chloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzamide?
4-[(Z)-3-(3-chloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 610.85 g/mol, XLogP of 7.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-(3-chloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 130236851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).