4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]benzamide

C23H16Cl2F10N2O2 — CID 118555641

IUPAC4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]benzamide
SMILESCC(NC(=O)CC(F)(F)F)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C23H16Cl2F10N2O2/c1-10(36-18(38)9-21(27,28)29)37-20(39)13-4-2-11(6-15(13)23(33,34)35)3-5-14(22(30,31)32)12-7-16(24)19(26)17(25)8-12/h2-8,10,14H,9H2,1H3,(H,36,38)(H,37,39)/b5-3+
InChIKeyXZCQCGZRIYJQKU-HWKANZROSA-N
MW613.28 g/mol
LogP7.66
Rot. Bonds7

About 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]benzamide

4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]benzamide (PubChem CID 118555641) has the molecular formula C23H16Cl2F10N2O2 and a molecular weight of 613.28 g/mol. Its IUPAC name is 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]benzamide
PubChem CID118555641
Molecular FormulaC23H16Cl2F10N2O2
Molecular Weight613.28 g/mol
Exact Mass612.04
IUPAC Name4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]benzamide
SMILESCC(NC(=O)CC(F)(F)F)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C23H16Cl2F10N2O2/c1-10(36-18(38)9-21(27,28)29)37-20(39)13-4-2-11(6-15(13)23(33,34)35)3-5-14(22(30,31)32)12-7-16(24)19(26)17(25)8-12/h2-8,10,14H,9H2,1H3,(H,36,38)(H,37,39)/b5-3+
InChIKeyXZCQCGZRIYJQKU-HWKANZROSA-N
XLogP7.66
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.28
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(1R)-1-[(3-fluoro-3-methylbutanoyl)amino]ethyl]-2-(trifluoromethyl)benzamide
CID 144976930
2-bromo-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 118567413
4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-2-(trifluoromethyl)benzamide
CID 118555603
N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 118555559
4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 123947113
N-[(1R)-1-(cyclopropanecarbonylamino)ethyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 118555634
N-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-2-(trifluoromethyl)-4-[(E,3S)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90226663
N-[1-(methylamino)-1-oxopropan-2-yl]-2-(trifluoromethyl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123984261
N-[(Z,2R)-5-methyl-4-oxohept-5-en-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 157406302
N-[(2R)-4-(2,2,2-trifluoroethylsulfinyl)butan-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 130236429
N-[1-(2,2,2-trifluoroethylsulfonyl)butan-2-yl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 130236347
1-[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(2-fluoropropan-2-yl)phenyl]ethanone
CID 163546142

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]benzamide?
The IUPAC name of 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]benzamide (CID 118555641) is 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]benzamide.
What is the SMILES notation for 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]benzamide?
The canonical SMILES for 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]benzamide is CC(NC(=O)CC(F)(F)F)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]benzamide?
The InChIKey is XZCQCGZRIYJQKU-HWKANZROSA-N. The full InChI is InChI=1S/C23H16Cl2F10N2O2/c1-10(36-18(38)9-21(27,28)29)37-20(39)13-4-2-11(6-15(13)23(33,34)35)3-5-14(22(30,31)32)12-7-16(24)19(26)17(25)8-12/h2-8,10,14H,9H2,1H3,(H,36,38)(H,37,39)/b5-3+.
What are the key properties of 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]benzamide?
4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]benzamide has a molecular weight of 613.28 g/mol, XLogP of 7.66, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]benzamide is sourced from PubChem (CID 118555641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).