2-fluoro-N-[3-(1-methylimidazol-4-yl)-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide

C22H16F4N4O — CID 171514621

IUPAC2-fluoro-N-[3-(1-methylimidazol-4-yl)-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide
SMILESC=C(F)C(=O)Nc1ccc2c(c1)c(-c1cn(C)cn1)cn2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H16F4N4O/c1-13(23)21(31)28-15-5-8-20-17(9-15)18(19-11-29(2)12-27-19)10-30(20)16-6-3-14(4-7-16)22(24,25)26/h3-12H,1H2,2H3,(H,28,31)
InChIKeyUKXUXSAOIYLNCW-UHFFFAOYSA-N
MW428.39 g/mol
LogP5.47
Rot. Bonds4

About 2-fluoro-N-[3-(1-methylimidazol-4-yl)-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide

2-fluoro-N-[3-(1-methylimidazol-4-yl)-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide (PubChem CID 171514621) has the molecular formula C22H16F4N4O and a molecular weight of 428.39 g/mol. Its IUPAC name is 2-fluoro-N-[3-(1-methylimidazol-4-yl)-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name2-fluoro-N-[3-(1-methylimidazol-4-yl)-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide
PubChem CID171514621
Molecular FormulaC22H16F4N4O
Molecular Weight428.39 g/mol
Exact Mass428.13
IUPAC Name2-fluoro-N-[3-(1-methylimidazol-4-yl)-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide
SMILESC=C(F)C(=O)Nc1ccc2c(c1)c(-c1cn(C)cn1)cn2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H16F4N4O/c1-13(23)21(31)28-15-5-8-20-17(9-15)18(19-11-29(2)12-27-19)10-30(20)16-6-3-14(4-7-16)22(24,25)26/h3-12H,1H2,2H3,(H,28,31)
InChIKeyUKXUXSAOIYLNCW-UHFFFAOYSA-N
XLogP5.47
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.39
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-fluoro-N-[3-(1-methylimidazol-4-yl)-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-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

N-[3-[1-(2-methoxyethyl)imidazol-4-yl]-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide
CID 171514620
1-(4-tert-butylphenyl)-N-methyl-3-(1-methylimidazol-4-yl)indole-5-sulfonamide
CID 171514607
N-methyl-3-(1-propan-2-ylimidazol-4-yl)-1-[4-(trifluoromethyl)phenyl]indole-5-sulfonamide
CID 171514560
4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline
CID 159363476
2-oxo-N-pyridin-4-yl-2-[1-[4-(trifluoromethyl)phenyl]indol-3-yl]acetamide
CID 46228024
N-(1-methylbenzimidazol-5-yl)-4-(trifluoromethyl)benzamide
CID 110728545
2-cyclopropyl-1-[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]ethanone
CID 167565620
2-(1-methylimidazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 163393543
3-methyl-3-[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]pyrrolidine-2,4-dione
CID 174174053
1-methyl-N-[1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]imidazole-4-carboxamide
CID 122147471
N-methyl-N'-[4-(trifluoromethyl)phenyl]oxamide
CID 44998962
1-(2,3-dimethylindazol-6-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 74763930

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-(1-methylimidazol-4-yl)-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide?
The IUPAC name of 2-fluoro-N-[3-(1-methylimidazol-4-yl)-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide (CID 171514621) is 2-fluoro-N-[3-(1-methylimidazol-4-yl)-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide.
What is the SMILES notation for 2-fluoro-N-[3-(1-methylimidazol-4-yl)-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide?
The canonical SMILES for 2-fluoro-N-[3-(1-methylimidazol-4-yl)-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide is C=C(F)C(=O)Nc1ccc2c(c1)c(-c1cn(C)cn1)cn2-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-fluoro-N-[3-(1-methylimidazol-4-yl)-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide?
The InChIKey is UKXUXSAOIYLNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4O/c1-13(23)21(31)28-15-5-8-20-17(9-15)18(19-11-29(2)12-27-19)10-30(20)16-6-3-14(4-7-16)22(24,25)26/h3-12H,1H2,2H3,(H,28,31).
What are the key properties of 2-fluoro-N-[3-(1-methylimidazol-4-yl)-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide?
2-fluoro-N-[3-(1-methylimidazol-4-yl)-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide has a molecular weight of 428.39 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-(1-methylimidazol-4-yl)-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide is sourced from PubChem (CID 171514621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).