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

C22H23F4NO — CID 126661713

IUPAC(E)-N-butyl-3-[5-fluoro-2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]-2-methylprop-2-enamide
SMILESCCCCNC(=O)/C(C)=C/c1cc(F)cc(-c2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C22H23F4NO/c1-4-5-10-27-21(28)14(2)11-17-12-19(23)13-20(15(17)3)16-6-8-18(9-7-16)22(24,25)26/h6-9,11-13H,4-5,10H2,1-3H3,(H,27,28)/b14-11+
InChIKeyLVSTWKWFWDDJIR-SDNWHVSQSA-N
MW393.42 g/mol
LogP6.14
Rot. Bonds6

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

(E)-N-butyl-3-[5-fluoro-2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]-2-methylprop-2-enamide (PubChem CID 126661713) has the molecular formula C22H23F4NO and a molecular weight of 393.42 g/mol. Its IUPAC name is (E)-N-butyl-3-[5-fluoro-2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-butyl-3-[5-fluoro-2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]-2-methylprop-2-enamide
PubChem CID126661713
Molecular FormulaC22H23F4NO
Molecular Weight393.42 g/mol
Exact Mass393.17
IUPAC Name(E)-N-butyl-3-[5-fluoro-2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]-2-methylprop-2-enamide
SMILESCCCCNC(=O)/C(C)=C/c1cc(F)cc(-c2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C22H23F4NO/c1-4-5-10-27-21(28)14(2)11-17-12-19(23)13-20(15(17)3)16-6-8-18(9-7-16)22(24,25)26/h6-9,11-13H,4-5,10H2,1-3H3,(H,27,28)/b14-11+
InChIKeyLVSTWKWFWDDJIR-SDNWHVSQSA-N
XLogP6.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.42
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-N-butyl-3-[5-fluoro-2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]-2-methylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[5-fluoro-2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]-2-methyl-N-propylprop-2-enamide
CID 126661828
(E)-3-[5-ethynyl-3-(6-fluoro-3-pyridinyl)-2-methylphenyl]-2-methyl-N-propylprop-2-enamide
CID 126661840
N-[2-(butylamino)-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 112990650
(E)-3-(5-fluoro-2-methyl-3-pyridin-4-ylphenyl)-2-methyl-N-propylbut-2-enamide
CID 126660981
1-butyl-3-[2-methyl-5-(trifluoromethyl)phenyl]urea
CID 115670789
2-(butylamino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 108993089
1-butyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea
CID 3468600
N-butyl-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 4826239
(E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 58111790
(E)-3-[5-fluoro-2-methyl-3-(4-nitrophenyl)phenyl]-2-methyl-N-propylbut-2-enamide
CID 126661317
3-fluoro-N-hexadecyl-5-(trifluoromethyl)benzamide
CID 91731345
(Z)-N-butyl-3-iodo-2-methylprop-2-enamide
CID 125477558

Frequently Asked Questions

What is the IUPAC name of (E)-N-butyl-3-[5-fluoro-2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]-2-methylprop-2-enamide?
The IUPAC name of (E)-N-butyl-3-[5-fluoro-2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]-2-methylprop-2-enamide (CID 126661713) is (E)-N-butyl-3-[5-fluoro-2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for (E)-N-butyl-3-[5-fluoro-2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]-2-methylprop-2-enamide?
The canonical SMILES for (E)-N-butyl-3-[5-fluoro-2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]-2-methylprop-2-enamide is CCCCNC(=O)/C(C)=C/c1cc(F)cc(-c2ccc(C(F)(F)F)cc2)c1C.
What is the InChIKey of (E)-N-butyl-3-[5-fluoro-2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]-2-methylprop-2-enamide?
The InChIKey is LVSTWKWFWDDJIR-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H23F4NO/c1-4-5-10-27-21(28)14(2)11-17-12-19(23)13-20(15(17)3)16-6-8-18(9-7-16)22(24,25)26/h6-9,11-13H,4-5,10H2,1-3H3,(H,27,28)/b14-11+.
What are the key properties of (E)-N-butyl-3-[5-fluoro-2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]-2-methylprop-2-enamide?
(E)-N-butyl-3-[5-fluoro-2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]-2-methylprop-2-enamide has a molecular weight of 393.42 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butyl-3-[5-fluoro-2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 126661713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).