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

C25H22Cl2F8N2O2 — CID 144976930

IUPAC4-[(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
SMILESCC(NC(=O)CC(C)(C)F)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C25H22Cl2F8N2O2/c1-12(36-20(38)11-23(2,3)29)37-22(39)15-6-4-13(8-17(15)25(33,34)35)5-7-16(24(30,31)32)14-9-18(26)21(28)19(27)10-14/h4-10,12,16H,11H2,1-3H3,(H,36,38)(H,37,39)/b7-5+
InChIKeyBNQYWQATELGKEP-FNORWQNLSA-N
MW605.35 g/mol
LogP7.84
Rot. Bonds8

About 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

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 (PubChem CID 144976930) has the molecular formula C25H22Cl2F8N2O2 and a molecular weight of 605.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID144976930
Molecular FormulaC25H22Cl2F8N2O2
Molecular Weight605.35 g/mol
Exact Mass604.09
IUPAC Name4-[(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
SMILESCC(NC(=O)CC(C)(C)F)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C25H22Cl2F8N2O2/c1-12(36-20(38)11-23(2,3)29)37-22(39)15-6-4-13(8-17(15)25(33,34)35)5-7-16(24(30,31)32)14-9-18(26)21(28)19(27)10-14/h4-10,12,16H,11H2,1-3H3,(H,36,38)(H,37,39)/b7-5+
InChIKeyBNQYWQATELGKEP-FNORWQNLSA-N
XLogP7.84
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.35
LogP ≤ 57.84
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]-2-(trifluoromethyl)-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]benzamide
CID 118555641
4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 123947113
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-(cyclopropanecarbonylamino)ethyl]-2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 118555634
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
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-[(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
1-[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(2-fluoropropan-2-yl)phenyl]ethanone
CID 163546142
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-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 118555559
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(NC(=O)CC(C)(C)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]-N-[(1R)-1-[(3-fluoro-3-methylbutanoyl)amino]ethyl]-2-(trifluoromethyl)benzamide?
The InChIKey is BNQYWQATELGKEP-FNORWQNLSA-N. The full InChI is InChI=1S/C25H22Cl2F8N2O2/c1-12(36-20(38)11-23(2,3)29)37-22(39)15-6-4-13(8-17(15)25(33,34)35)5-7-16(24(30,31)32)14-9-18(26)21(28)19(27)10-14/h4-10,12,16H,11H2,1-3H3,(H,36,38)(H,37,39)/b7-5+.
What are the key properties of 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?
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 has a molecular weight of 605.35 g/mol, XLogP of 7.84, 8 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]-N-[(1R)-1-[(3-fluoro-3-methylbutanoyl)amino]ethyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 144976930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).