(2S)-4-[4-[(Z)-3-[3,4-dichloro-5-(1,1-difluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide

C26H19Cl2F12NO2 — CID 161260712

IUPAC(2S)-4-[4-[(Z)-3-[3,4-dichloro-5-(1,1-difluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
SMILESC[C@@H](CC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(C(C)(F)F)c2)C(F)(F)F)cc1C(F)(F)F)C(=O)NCC(F)(F)F
InChIInChI=1S/C26H19Cl2F12NO2/c1-11(22(43)41-10-24(32,33)34)5-20(42)14-4-3-12(6-16(14)26(38,39)40)19(29)9-15(25(35,36)37)13-7-17(23(2,30)31)21(28)18(27)8-13/h3-4,6-9,11,15H,5,10H2,1-2H3,(H,41,43)/b19-9-/t11-,15?/m0/s1
InChIKeyVCMWABXUJPZTCO-OIYXXMCPSA-N
MW676.32 g/mol
LogP9.67
Rot. Bonds9

About (2S)-4-[4-[(Z)-3-[3,4-dichloro-5-(1,1-difluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide

(2S)-4-[4-[(Z)-3-[3,4-dichloro-5-(1,1-difluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 161260712) has the molecular formula C26H19Cl2F12NO2 and a molecular weight of 676.32 g/mol. Its IUPAC name is (2S)-4-[4-[(Z)-3-[3,4-dichloro-5-(1,1-difluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name(2S)-4-[4-[(Z)-3-[3,4-dichloro-5-(1,1-difluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID161260712
Molecular FormulaC26H19Cl2F12NO2
Molecular Weight676.32 g/mol
Exact Mass675.06
IUPAC Name(2S)-4-[4-[(Z)-3-[3,4-dichloro-5-(1,1-difluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
SMILESC[C@@H](CC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(C(C)(F)F)c2)C(F)(F)F)cc1C(F)(F)F)C(=O)NCC(F)(F)F
InChIInChI=1S/C26H19Cl2F12NO2/c1-11(22(43)41-10-24(32,33)34)5-20(42)14-4-3-12(6-16(14)26(38,39)40)19(29)9-15(25(35,36)37)13-7-17(23(2,30)31)21(28)18(27)8-13/h3-4,6-9,11,15H,5,10H2,1-2H3,(H,41,43)/b19-9-/t11-,15?/m0/s1
InChIKeyVCMWABXUJPZTCO-OIYXXMCPSA-N
XLogP9.67
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.32
LogP ≤ 59.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-4-[4-[(Z)-3-[3,4-dichloro-5-(1,1-difluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide with MolForge

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Related Compounds

(2S)-4-[4-[(Z)-3-(3,4-dichloro-5-prop-1-ynylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
CID 147119835
(2S)-4-[4-[(Z)-3-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
CID 147983693
N-[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
CID 130236839
4-[(Z)-3-[3,4-dichloro-5-(3,3-dimethylbut-1-ynyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide
CID 130236735
1-[4-[(Z)-3-(3,5-dichloro-4-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-4,4,4-trifluoro-3-methylbutan-1-one
CID 161018619
4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)-N-[1,1,1-trifluoro-4-oxo-4-(2,2,2-trifluoroethylamino)butan-2-yl]benzamide
CID 130273378
2-[amino-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 135341355
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-[4-[(Z)-3-(3-chloro-4-ethylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
CID 159170237
1-[[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoyl]amino]-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 130236206
4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
CID 130257894
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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-[(Z)-3-[3,4-dichloro-5-(1,1-difluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of (2S)-4-[4-[(Z)-3-[3,4-dichloro-5-(1,1-difluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide (CID 161260712) is (2S)-4-[4-[(Z)-3-[3,4-dichloro-5-(1,1-difluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for (2S)-4-[4-[(Z)-3-[3,4-dichloro-5-(1,1-difluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for (2S)-4-[4-[(Z)-3-[3,4-dichloro-5-(1,1-difluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide is C[C@@H](CC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(C(C)(F)F)c2)C(F)(F)F)cc1C(F)(F)F)C(=O)NCC(F)(F)F.
What is the InChIKey of (2S)-4-[4-[(Z)-3-[3,4-dichloro-5-(1,1-difluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is VCMWABXUJPZTCO-OIYXXMCPSA-N. The full InChI is InChI=1S/C26H19Cl2F12NO2/c1-11(22(43)41-10-24(32,33)34)5-20(42)14-4-3-12(6-16(14)26(38,39)40)19(29)9-15(25(35,36)37)13-7-17(23(2,30)31)21(28)18(27)8-13/h3-4,6-9,11,15H,5,10H2,1-2H3,(H,41,43)/b19-9-/t11-,15?/m0/s1.
What are the key properties of (2S)-4-[4-[(Z)-3-[3,4-dichloro-5-(1,1-difluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide?
(2S)-4-[4-[(Z)-3-[3,4-dichloro-5-(1,1-difluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 676.32 g/mol, XLogP of 9.67, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-[(Z)-3-[3,4-dichloro-5-(1,1-difluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 161260712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).