4-[(Z)-3-[3-chloro-4-(2,2,2-trifluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide

C25H19ClF13NO3S — CID 130237278

IUPAC4-[(Z)-3-[3-chloro-4-(2,2,2-trifluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
SMILESC[C@H](CS(=O)(=O)CC(F)(F)F)NC(=O)c1ccc(/C(F)=C/C(c2ccc(CC(F)(F)F)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C25H19ClF13NO3S/c1-12(10-44(42,43)11-23(31,32)33)40-21(41)16-5-4-14(6-18(16)25(37,38)39)20(27)8-17(24(34,35)36)13-2-3-15(19(26)7-13)9-22(28,29)30/h2-8,12,17H,9-11H2,1H3,(H,40,41)/b20-8-/t12-,17?/m1/s1
InChIKeySCYDORXIBDWFQM-BEVOVAIBSA-N
MW695.93 g/mol
LogP8.22
Rot. Bonds9

About 4-[(Z)-3-[3-chloro-4-(2,2,2-trifluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide

4-[(Z)-3-[3-chloro-4-(2,2,2-trifluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 130237278) has the molecular formula C25H19ClF13NO3S and a molecular weight of 695.93 g/mol. Its IUPAC name is 4-[(Z)-3-[3-chloro-4-(2,2,2-trifluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(Z)-3-[3-chloro-4-(2,2,2-trifluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
PubChem CID130237278
Molecular FormulaC25H19ClF13NO3S
Molecular Weight695.93 g/mol
Exact Mass695.06
IUPAC Name4-[(Z)-3-[3-chloro-4-(2,2,2-trifluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
SMILESC[C@H](CS(=O)(=O)CC(F)(F)F)NC(=O)c1ccc(/C(F)=C/C(c2ccc(CC(F)(F)F)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C25H19ClF13NO3S/c1-12(10-44(42,43)11-23(31,32)33)40-21(41)16-5-4-14(6-18(16)25(37,38)39)20(27)8-17(24(34,35)36)13-2-3-15(19(26)7-13)9-22(28,29)30/h2-8,12,17H,9-11H2,1H3,(H,40,41)/b20-8-/t12-,17?/m1/s1
InChIKeySCYDORXIBDWFQM-BEVOVAIBSA-N
XLogP8.22
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.93
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(Z)-3-[3-chloro-4-(2,2,2-trifluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide with MolForge

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Related Compounds

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-dibromophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
CID 130237427
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
4-[(Z)-3-(3-chloro-4,5-difluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
CID 130237492
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
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
N-[1-(2-fluoroethylsulfonyl)propan-2-yl]-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
CID 130237481
(3S)-1-[4-[(Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-3-methyl-4-(2,2,2-trifluoroethylsulfonyl)butan-1-one
CID 159643325
4-[(Z)-3-(3,4-dichlorophenyl)-1,4,4-trifluoropent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfanyl)propan-2-yl]-2-(trifluoromethyl)benzamide
CID 130237289
4-[(Z)-3-(3,5-dichlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-(1-ethylsulfanylpropan-2-yl)-2-(trifluoromethyl)benzamide
CID 130237406
4-[(Z)-3-[3-chloro-5-(2,2,2-trifluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)benzamide
CID 130236764
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

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-[3-chloro-4-(2,2,2-trifluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(Z)-3-[3-chloro-4-(2,2,2-trifluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide (CID 130237278) is 4-[(Z)-3-[3-chloro-4-(2,2,2-trifluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(Z)-3-[3-chloro-4-(2,2,2-trifluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(Z)-3-[3-chloro-4-(2,2,2-trifluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide is C[C@H](CS(=O)(=O)CC(F)(F)F)NC(=O)c1ccc(/C(F)=C/C(c2ccc(CC(F)(F)F)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[(Z)-3-[3-chloro-4-(2,2,2-trifluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is SCYDORXIBDWFQM-BEVOVAIBSA-N. The full InChI is InChI=1S/C25H19ClF13NO3S/c1-12(10-44(42,43)11-23(31,32)33)40-21(41)16-5-4-14(6-18(16)25(37,38)39)20(27)8-17(24(34,35)36)13-2-3-15(19(26)7-13)9-22(28,29)30/h2-8,12,17H,9-11H2,1H3,(H,40,41)/b20-8-/t12-,17?/m1/s1.
What are the key properties of 4-[(Z)-3-[3-chloro-4-(2,2,2-trifluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide?
4-[(Z)-3-[3-chloro-4-(2,2,2-trifluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 695.93 g/mol, XLogP of 8.22, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-[3-chloro-4-(2,2,2-trifluoroethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 130237278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).