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

C24H17Cl2F12NO3S — CID 130237468

IUPAC4-[(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
SMILESCC(CS(=O)(=O)CC(F)(F)F)NC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(C(F)F)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C24H17Cl2F12NO3S/c1-10(8-43(41,42)9-22(30,31)32)39-21(40)13-3-2-11(5-16(13)24(36,37)38)18(27)7-15(23(33,34)35)12-4-14(20(28)29)19(26)17(25)6-12/h2-7,10,15,20H,8-9H2,1H3,(H,39,40)/b18-7-
InChIKeyLIOXNCWBQUZZSI-WSVATBPTSA-N
MW698.35 g/mol
LogP8.70
Rot. Bonds9

About 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

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 (PubChem CID 130237468) has the molecular formula C24H17Cl2F12NO3S and a molecular weight of 698.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID130237468
Molecular FormulaC24H17Cl2F12NO3S
Molecular Weight698.35 g/mol
Exact Mass697.01
IUPAC Name4-[(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
SMILESCC(CS(=O)(=O)CC(F)(F)F)NC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(C(F)F)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C24H17Cl2F12NO3S/c1-10(8-43(41,42)9-22(30,31)32)39-21(40)13-3-2-11(5-16(13)24(36,37)38)18(27)7-15(23(33,34)35)12-4-14(20(28)29)19(26)17(25)6-12/h2-7,10,15,20H,8-9H2,1H3,(H,39,40)/b18-7-
InChIKeyLIOXNCWBQUZZSI-WSVATBPTSA-N
XLogP8.70
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.35
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
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
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-[3-[3,4-dichloro-5-(difluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 135341432
4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
CID 130257894
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-(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-(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CS(=O)(=O)CC(F)(F)F)NC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(C(F)F)c2)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is LIOXNCWBQUZZSI-WSVATBPTSA-N. The full InChI is InChI=1S/C24H17Cl2F12NO3S/c1-10(8-43(41,42)9-22(30,31)32)39-21(40)13-3-2-11(5-16(13)24(36,37)38)18(27)7-15(23(33,34)35)12-4-14(20(28)29)19(26)17(25)6-12/h2-7,10,15,20H,8-9H2,1H3,(H,39,40)/b18-7-.
What are the key properties of 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?
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 has a molecular weight of 698.35 g/mol, XLogP of 8.70, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-[3,4-dichloro-5-(difluoromethyl)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 130237468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).