(E)-3-(3,4-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide

C22H18F2N2O2 — CID 22473276

IUPAC(E)-3-(3,4-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide
SMILESCC(NC(=O)/C=C/c1ccc(F)c(F)c1)c1cccc(Oc2ccncc2)c1
InChIInChI=1S/C22H18F2N2O2/c1-15(26-22(27)8-6-16-5-7-20(23)21(24)13-16)17-3-2-4-19(14-17)28-18-9-11-25-12-10-18/h2-15H,1H3,(H,26,27)/b8-6+
InChIKeyVUJOQJDBROOMHU-SOFGYWHQSA-N
MW380.39 g/mol
LogP5.04
Rot. Bonds6

About (E)-3-(3,4-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide

(E)-3-(3,4-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide (PubChem CID 22473276) has the molecular formula C22H18F2N2O2 and a molecular weight of 380.39 g/mol. Its IUPAC name is (E)-3-(3,4-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide
PubChem CID22473276
Molecular FormulaC22H18F2N2O2
Molecular Weight380.39 g/mol
Exact Mass380.13
IUPAC Name(E)-3-(3,4-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide
SMILESCC(NC(=O)/C=C/c1ccc(F)c(F)c1)c1cccc(Oc2ccncc2)c1
InChIInChI=1S/C22H18F2N2O2/c1-15(26-22(27)8-6-16-5-7-20(23)21(24)13-16)17-3-2-4-19(14-17)28-18-9-11-25-12-10-18/h2-15H,1H3,(H,26,27)/b8-6+
InChIKeyVUJOQJDBROOMHU-SOFGYWHQSA-N
XLogP5.04
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.39
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-pyridin-4-yl-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide
CID 20791792
(E)-3-(3-methylphenyl)-N-[(1S)-1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide
CID 20791769
(E)-3-(2,3-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide
CID 22473232
(E)-3-(3-fluoro-4-methylphenyl)-N-[(1S)-1-(3-pyridin-3-yloxyphenyl)ethyl]prop-2-enamide
CID 20791748
3-(4-chlorophenyl)-N-[(1S)-1-(3-pyrimidin-5-yloxyphenyl)ethyl]prop-2-enamide
CID 91100746
(E)-3-(4-fluorophenyl)-N-[(1S)-1-(3-pyrazin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 10428785
(E)-3-(4-fluorophenyl)-N-[1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 22473280
(E)-3-(3-fluorophenyl)-N-[1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 22473294
(E)-3-phenyl-N-[(1S)-1-(3-pyrazin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 20791754
(E)-N-[1-[3-(6-chloro-3-pyridinyl)phenyl]ethyl]-3-(3,4-difluorophenyl)prop-2-enamide
CID 22605626
(E)-3-(4-chloro-2-fluorophenyl)-N-[1-(3-pyrazin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 22473312
(E)-3-(2-fluorophenyl)-N-[(1S)-1-(3-pyridin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 10473817

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide (CID 22473276) is (E)-3-(3,4-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide is CC(NC(=O)/C=C/c1ccc(F)c(F)c1)c1cccc(Oc2ccncc2)c1.
What is the InChIKey of (E)-3-(3,4-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide?
The InChIKey is VUJOQJDBROOMHU-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H18F2N2O2/c1-15(26-22(27)8-6-16-5-7-20(23)21(24)13-16)17-3-2-4-19(14-17)28-18-9-11-25-12-10-18/h2-15H,1H3,(H,26,27)/b8-6+.
What are the key properties of (E)-3-(3,4-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide?
(E)-3-(3,4-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide has a molecular weight of 380.39 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-difluorophenyl)-N-[1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 22473276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).