(E)-3-(4-fluoro-3,5-dimethylphenyl)-N-[2-[2-(trifluoromethyl)indol-1-yl]ethyl]prop-2-enamide

C22H20F4N2O — CID 71499413

IUPAC(E)-3-(4-fluoro-3,5-dimethylphenyl)-N-[2-[2-(trifluoromethyl)indol-1-yl]ethyl]prop-2-enamide
SMILESCc1cc(/C=C/C(=O)NCCn2c(C(F)(F)F)cc3ccccc32)cc(C)c1F
InChIInChI=1S/C22H20F4N2O/c1-14-11-16(12-15(2)21(14)23)7-8-20(29)27-9-10-28-18-6-4-3-5-17(18)13-19(28)22(24,25)26/h3-8,11-13H,9-10H2,1-2H3,(H,27,29)/b8-7+
InChIKeyGQKZZHSVRVDSSL-BQYQJAHWSA-N
MW404.41 g/mol
LogP5.25
Rot. Bonds5

About (E)-3-(4-fluoro-3,5-dimethylphenyl)-N-[2-[2-(trifluoromethyl)indol-1-yl]ethyl]prop-2-enamide

(E)-3-(4-fluoro-3,5-dimethylphenyl)-N-[2-[2-(trifluoromethyl)indol-1-yl]ethyl]prop-2-enamide (PubChem CID 71499413) has the molecular formula C22H20F4N2O and a molecular weight of 404.41 g/mol. Its IUPAC name is (E)-3-(4-fluoro-3,5-dimethylphenyl)-N-[2-[2-(trifluoromethyl)indol-1-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluoro-3,5-dimethylphenyl)-N-[2-[2-(trifluoromethyl)indol-1-yl]ethyl]prop-2-enamide
PubChem CID71499413
Molecular FormulaC22H20F4N2O
Molecular Weight404.41 g/mol
Exact Mass404.15
IUPAC Name(E)-3-(4-fluoro-3,5-dimethylphenyl)-N-[2-[2-(trifluoromethyl)indol-1-yl]ethyl]prop-2-enamide
SMILESCc1cc(/C=C/C(=O)NCCn2c(C(F)(F)F)cc3ccccc32)cc(C)c1F
InChIInChI=1S/C22H20F4N2O/c1-14-11-16(12-15(2)21(14)23)7-8-20(29)27-9-10-28-18-6-4-3-5-17(18)13-19(28)22(24,25)26/h3-8,11-13H,9-10H2,1-2H3,(H,27,29)/b8-7+
InChIKeyGQKZZHSVRVDSSL-BQYQJAHWSA-N
XLogP5.25
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.41
LogP ≤ 55.25
H-Bond Donors ≤ 51
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)-3-(4-fluoro-3,5-dimethylphenyl)-N-[2-[2-(trifluoromethyl)indol-1-yl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-fluoro-3,5-dimethylphenyl)-N-[2-[2-(trifluoromethyl)indol-1-yl]ethyl]prop-2-enamide (CID 71499413) is (E)-3-(4-fluoro-3,5-dimethylphenyl)-N-[2-[2-(trifluoromethyl)indol-1-yl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluoro-3,5-dimethylphenyl)-N-[2-[2-(trifluoromethyl)indol-1-yl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluoro-3,5-dimethylphenyl)-N-[2-[2-(trifluoromethyl)indol-1-yl]ethyl]prop-2-enamide is Cc1cc(/C=C/C(=O)NCCn2c(C(F)(F)F)cc3ccccc32)cc(C)c1F.
What is the InChIKey of (E)-3-(4-fluoro-3,5-dimethylphenyl)-N-[2-[2-(trifluoromethyl)indol-1-yl]ethyl]prop-2-enamide?
The InChIKey is GQKZZHSVRVDSSL-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H20F4N2O/c1-14-11-16(12-15(2)21(14)23)7-8-20(29)27-9-10-28-18-6-4-3-5-17(18)13-19(28)22(24,25)26/h3-8,11-13H,9-10H2,1-2H3,(H,27,29)/b8-7+.
What are the key properties of (E)-3-(4-fluoro-3,5-dimethylphenyl)-N-[2-[2-(trifluoromethyl)indol-1-yl]ethyl]prop-2-enamide?
(E)-3-(4-fluoro-3,5-dimethylphenyl)-N-[2-[2-(trifluoromethyl)indol-1-yl]ethyl]prop-2-enamide has a molecular weight of 404.41 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluoro-3,5-dimethylphenyl)-N-[2-[2-(trifluoromethyl)indol-1-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 71499413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).