(E)-3-[5-fluoro-2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]-2-methyl-N-propylprop-2-enamide

C21H21F4NO — CID 126661828

IUPAC(E)-3-[5-fluoro-2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]-2-methyl-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C)=C/c1cc(F)cc(-c2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C21H21F4NO/c1-4-9-26-20(27)13(2)10-16-11-18(22)12-19(14(16)3)15-5-7-17(8-6-15)21(23,24)25/h5-8,10-12H,4,9H2,1-3H3,(H,26,27)/b13-10+
InChIKeyWTXATSKFHQBXKO-JLHYYAGUSA-N
MW379.40 g/mol
LogP5.75
Rot. Bonds5

About (E)-3-[5-fluoro-2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]-2-methyl-N-propylprop-2-enamide

(E)-3-[5-fluoro-2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]-2-methyl-N-propylprop-2-enamide (PubChem CID 126661828) has the molecular formula C21H21F4NO and a molecular weight of 379.40 g/mol. Its IUPAC name is (E)-3-[5-fluoro-2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]-2-methyl-N-propylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-fluoro-2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]-2-methyl-N-propylprop-2-enamide
PubChem CID126661828
Molecular FormulaC21H21F4NO
Molecular Weight379.40 g/mol
Exact Mass379.16
IUPAC Name(E)-3-[5-fluoro-2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]-2-methyl-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C)=C/c1cc(F)cc(-c2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C21H21F4NO/c1-4-9-26-20(27)13(2)10-16-11-18(22)12-19(14(16)3)15-5-7-17(8-6-15)21(23,24)25/h5-8,10-12H,4,9H2,1-3H3,(H,26,27)/b13-10+
InChIKeyWTXATSKFHQBXKO-JLHYYAGUSA-N
XLogP5.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.40
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-butyl-3-[5-fluoro-2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]-2-methylprop-2-enamide
CID 126661713
(E)-3-(5-fluoro-2-methyl-3-pyridin-4-ylphenyl)-2-methyl-N-propylbut-2-enamide
CID 126660981
N-propyl-N'-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]oxamide
CID 126006156
(E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 58111790
2-(propylamino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 60648393
N-[2-[[(E)-3-(2-fluorophenyl)-2-methylprop-2-enoyl]amino]ethyl]benzamide
CID 110309432
(E)-N-ethylsulfanyl-2-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 153347012
2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-propylacetamide
CID 115350528
N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(propylamino)acetamide
CID 63035996
N-propyl-2-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]acetamide
CID 8510023
2-[5-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 11630778
ethyl 6-(bromomethyl)-4-[4-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]-1,4-dihydropyrimidine-5-carboxylate
CID 150966822

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-fluoro-2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]-2-methyl-N-propylprop-2-enamide?
The IUPAC name of (E)-3-[5-fluoro-2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]-2-methyl-N-propylprop-2-enamide (CID 126661828) is (E)-3-[5-fluoro-2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]-2-methyl-N-propylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-fluoro-2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]-2-methyl-N-propylprop-2-enamide?
The canonical SMILES for (E)-3-[5-fluoro-2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]-2-methyl-N-propylprop-2-enamide is CCCNC(=O)/C(C)=C/c1cc(F)cc(-c2ccc(C(F)(F)F)cc2)c1C.
What is the InChIKey of (E)-3-[5-fluoro-2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]-2-methyl-N-propylprop-2-enamide?
The InChIKey is WTXATSKFHQBXKO-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H21F4NO/c1-4-9-26-20(27)13(2)10-16-11-18(22)12-19(14(16)3)15-5-7-17(8-6-15)21(23,24)25/h5-8,10-12H,4,9H2,1-3H3,(H,26,27)/b13-10+.
What are the key properties of (E)-3-[5-fluoro-2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]-2-methyl-N-propylprop-2-enamide?
(E)-3-[5-fluoro-2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]-2-methyl-N-propylprop-2-enamide has a molecular weight of 379.40 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-fluoro-2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]-2-methyl-N-propylprop-2-enamide is sourced from PubChem (CID 126661828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).