4-[(E)-4,4-difluoro-3-(3,4,5-trifluorophenyl)pent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide

C24H20F11NO3S — CID 130236397

IUPAC4-[(E)-4,4-difluoro-3-(3,4,5-trifluorophenyl)pent-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(F)c(F)c(F)c2)C(C)(F)F)cc1C(F)(F)F
InChIInChI=1S/C24H20F11NO3S/c1-12(10-40(38,39)11-23(30,31)32)36-21(37)15-5-3-13(7-17(15)24(33,34)35)4-6-16(22(2,28)29)14-8-18(25)20(27)19(26)9-14/h3-9,12,16H,10-11H2,1-2H3,(H,36,37)/b6-4+
InChIKeyYRAHFIGAHDFBSI-GQCTYLIASA-N
MW611.47 g/mol
LogP6.67
Rot. Bonds9

About 4-[(E)-4,4-difluoro-3-(3,4,5-trifluorophenyl)pent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide

4-[(E)-4,4-difluoro-3-(3,4,5-trifluorophenyl)pent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 130236397) has the molecular formula C24H20F11NO3S and a molecular weight of 611.47 g/mol. Its IUPAC name is 4-[(E)-4,4-difluoro-3-(3,4,5-trifluorophenyl)pent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(E)-4,4-difluoro-3-(3,4,5-trifluorophenyl)pent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
PubChem CID130236397
Molecular FormulaC24H20F11NO3S
Molecular Weight611.47 g/mol
Exact Mass611.10
IUPAC Name4-[(E)-4,4-difluoro-3-(3,4,5-trifluorophenyl)pent-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(F)c(F)c(F)c2)C(C)(F)F)cc1C(F)(F)F
InChIInChI=1S/C24H20F11NO3S/c1-12(10-40(38,39)11-23(30,31)32)36-21(37)15-5-3-13(7-17(15)24(33,34)35)4-6-16(22(2,28)29)14-8-18(25)20(27)19(26)9-14/h3-9,12,16H,10-11H2,1-2H3,(H,36,37)/b6-4+
InChIKeyYRAHFIGAHDFBSI-GQCTYLIASA-N
XLogP6.67
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.47
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4,4-difluoro-3-(3,4,5-trifluorophenyl)pent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(E)-4,4-difluoro-3-(3,4,5-trifluorophenyl)pent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide (CID 130236397) is 4-[(E)-4,4-difluoro-3-(3,4,5-trifluorophenyl)pent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(E)-4,4-difluoro-3-(3,4,5-trifluorophenyl)pent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(E)-4,4-difluoro-3-(3,4,5-trifluorophenyl)pent-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(F)c(F)c(F)c2)C(C)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[(E)-4,4-difluoro-3-(3,4,5-trifluorophenyl)pent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is YRAHFIGAHDFBSI-GQCTYLIASA-N. The full InChI is InChI=1S/C24H20F11NO3S/c1-12(10-40(38,39)11-23(30,31)32)36-21(37)15-5-3-13(7-17(15)24(33,34)35)4-6-16(22(2,28)29)14-8-18(25)20(27)19(26)9-14/h3-9,12,16H,10-11H2,1-2H3,(H,36,37)/b6-4+.
What are the key properties of 4-[(E)-4,4-difluoro-3-(3,4,5-trifluorophenyl)pent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide?
4-[(E)-4,4-difluoro-3-(3,4,5-trifluorophenyl)pent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 611.47 g/mol, XLogP of 6.67, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4,4-difluoro-3-(3,4,5-trifluorophenyl)pent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 130236397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).