4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-(furan-3-ylmethyl)-2-methylbenzamide

C25H24F3NO2 — CID 144653302

IUPAC4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-(furan-3-ylmethyl)-2-methylbenzamide
SMILESCc1cc(C)cc(C(/C=C/c2ccc(C(=O)NCc3ccoc3)c(C)c2)C(F)(F)F)c1
InChIInChI=1S/C25H24F3NO2/c1-16-10-17(2)12-21(11-16)23(25(26,27)28)7-5-19-4-6-22(18(3)13-19)24(30)29-14-20-8-9-31-15-20/h4-13,15,23H,14H2,1-3H3,(H,29,30)/b7-5+
InChIKeyFRRWRNUVFOLAGD-FNORWQNLSA-N
MW427.47 g/mol
LogP6.49
Rot. Bonds6

About 4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-(furan-3-ylmethyl)-2-methylbenzamide

4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-(furan-3-ylmethyl)-2-methylbenzamide (PubChem CID 144653302) has the molecular formula C25H24F3NO2 and a molecular weight of 427.47 g/mol. Its IUPAC name is 4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-(furan-3-ylmethyl)-2-methylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-(furan-3-ylmethyl)-2-methylbenzamide
PubChem CID144653302
Molecular FormulaC25H24F3NO2
Molecular Weight427.47 g/mol
Exact Mass427.18
IUPAC Name4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-(furan-3-ylmethyl)-2-methylbenzamide
SMILESCc1cc(C)cc(C(/C=C/c2ccc(C(=O)NCc3ccoc3)c(C)c2)C(F)(F)F)c1
InChIInChI=1S/C25H24F3NO2/c1-16-10-17(2)12-21(11-16)23(25(26,27)28)7-5-19-4-6-22(18(3)13-19)24(30)29-14-20-8-9-31-15-20/h4-13,15,23H,14H2,1-3H3,(H,29,30)/b7-5+
InChIKeyFRRWRNUVFOLAGD-FNORWQNLSA-N
XLogP6.49
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.47
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide
CID 134217596
4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 134217705
2-methyl-N-(pyrimidin-5-ylmethyl)-4-[(E)-4,4,4-trifluoro-3-(3-methyl-5-propylphenyl)but-1-enyl]benzamide
CID 144653520
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide
CID 89309791
4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2-fluorophenyl)methyl]-2-methylbenzamide
CID 89309758
4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[2-(2-methylhydrazinyl)-2-oxoethyl]benzamide
CID 134217732
N-[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90226554
2-methyl-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123843956
4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[(5-chloro-2-pyridinyl)methyl]-2-methylbenzamide
CID 134222187
1-[[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea
CID 90227115
N-(1,3-benzothiazol-2-ylmethyl)-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide
CID 89309793
4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid
CID 134217404

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-(furan-3-ylmethyl)-2-methylbenzamide?
The IUPAC name of 4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-(furan-3-ylmethyl)-2-methylbenzamide (CID 144653302) is 4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-(furan-3-ylmethyl)-2-methylbenzamide.
What is the SMILES notation for 4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-(furan-3-ylmethyl)-2-methylbenzamide?
The canonical SMILES for 4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-(furan-3-ylmethyl)-2-methylbenzamide is Cc1cc(C)cc(C(/C=C/c2ccc(C(=O)NCc3ccoc3)c(C)c2)C(F)(F)F)c1.
What is the InChIKey of 4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-(furan-3-ylmethyl)-2-methylbenzamide?
The InChIKey is FRRWRNUVFOLAGD-FNORWQNLSA-N. The full InChI is InChI=1S/C25H24F3NO2/c1-16-10-17(2)12-21(11-16)23(25(26,27)28)7-5-19-4-6-22(18(3)13-19)24(30)29-14-20-8-9-31-15-20/h4-13,15,23H,14H2,1-3H3,(H,29,30)/b7-5+.
What are the key properties of 4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-(furan-3-ylmethyl)-2-methylbenzamide?
4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-(furan-3-ylmethyl)-2-methylbenzamide has a molecular weight of 427.47 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-(furan-3-ylmethyl)-2-methylbenzamide is sourced from PubChem (CID 144653302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).