(E)-N-[(3-fluoro-4,5-dimethylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide

C22H24F4N2O — CID 58111770

IUPAC(E)-N-[(3-fluoro-4,5-dimethylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCCNc1cc(C(F)(F)F)ccc1/C=C/C(=O)NCc1cc(C)c(C)c(F)c1
InChIInChI=1S/C22H24F4N2O/c1-4-9-27-20-12-18(22(24,25)26)7-5-17(20)6-8-21(29)28-13-16-10-14(2)15(3)19(23)11-16/h5-8,10-12,27H,4,9,13H2,1-3H3,(H,28,29)/b8-6+
InChIKeyZRTCYYTUYKXRGV-SOFGYWHQSA-N
MW408.44 g/mol
LogP5.61
Rot. Bonds7

About (E)-N-[(3-fluoro-4,5-dimethylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[(3-fluoro-4,5-dimethylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 58111770) has the molecular formula C22H24F4N2O and a molecular weight of 408.44 g/mol. Its IUPAC name is (E)-N-[(3-fluoro-4,5-dimethylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3-fluoro-4,5-dimethylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID58111770
Molecular FormulaC22H24F4N2O
Molecular Weight408.44 g/mol
Exact Mass408.18
IUPAC Name(E)-N-[(3-fluoro-4,5-dimethylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCCNc1cc(C(F)(F)F)ccc1/C=C/C(=O)NCc1cc(C)c(C)c(F)c1
InChIInChI=1S/C22H24F4N2O/c1-4-9-27-20-12-18(22(24,25)26)7-5-17(20)6-8-21(29)28-13-16-10-14(2)15(3)19(23)11-16/h5-8,10-12,27H,4,9,13H2,1-3H3,(H,28,29)/b8-6+
InChIKeyZRTCYYTUYKXRGV-SOFGYWHQSA-N
XLogP5.61
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.44
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3-fluoro-4,5-dimethylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(3-fluoro-4,5-dimethylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide (CID 58111770) is (E)-N-[(3-fluoro-4,5-dimethylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(3-fluoro-4,5-dimethylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(3-fluoro-4,5-dimethylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide is CCCNc1cc(C(F)(F)F)ccc1/C=C/C(=O)NCc1cc(C)c(C)c(F)c1.
What is the InChIKey of (E)-N-[(3-fluoro-4,5-dimethylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is ZRTCYYTUYKXRGV-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H24F4N2O/c1-4-9-27-20-12-18(22(24,25)26)7-5-17(20)6-8-21(29)28-13-16-10-14(2)15(3)19(23)11-16/h5-8,10-12,27H,4,9,13H2,1-3H3,(H,28,29)/b8-6+.
What are the key properties of (E)-N-[(3-fluoro-4,5-dimethylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[(3-fluoro-4,5-dimethylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 408.44 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-fluoro-4,5-dimethylphenyl)methyl]-3-[2-(propylamino)-4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 58111770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).