(E)-3-(2,5-difluorophenyl)-N-[(1S)-1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide

C22H18F2N2O2 — CID 10339721

IUPAC(E)-3-(2,5-difluorophenyl)-N-[(1S)-1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide
SMILESC[C@H](NC(=O)/C=C/c1cc(F)ccc1F)c1cccc(Oc2ccncc2)c1
InChIInChI=1S/C22H18F2N2O2/c1-15(26-22(27)8-5-17-13-18(23)6-7-21(17)24)16-3-2-4-20(14-16)28-19-9-11-25-12-10-19/h2-15H,1H3,(H,26,27)/b8-5+/t15-/m0/s1
InChIKeyNVCQLCFDFSLHPE-PXTSUWAFSA-N
MW380.39 g/mol
LogP5.04
Rot. Bonds6

About (E)-3-(2,5-difluorophenyl)-N-[(1S)-1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide

(E)-3-(2,5-difluorophenyl)-N-[(1S)-1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide (PubChem CID 10339721) has the molecular formula C22H18F2N2O2 and a molecular weight of 380.39 g/mol. Its IUPAC name is (E)-3-(2,5-difluorophenyl)-N-[(1S)-1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,5-difluorophenyl)-N-[(1S)-1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide
PubChem CID10339721
Molecular FormulaC22H18F2N2O2
Molecular Weight380.39 g/mol
Exact Mass380.13
IUPAC Name(E)-3-(2,5-difluorophenyl)-N-[(1S)-1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide
SMILESC[C@H](NC(=O)/C=C/c1cc(F)ccc1F)c1cccc(Oc2ccncc2)c1
InChIInChI=1S/C22H18F2N2O2/c1-15(26-22(27)8-5-17-13-18(23)6-7-21(17)24)16-3-2-4-20(14-16)28-19-9-11-25-12-10-19/h2-15H,1H3,(H,26,27)/b8-5+/t15-/m0/s1
InChIKeyNVCQLCFDFSLHPE-PXTSUWAFSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-difluorophenyl)-N-[(1S)-1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,5-difluorophenyl)-N-[(1S)-1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide (CID 10339721) is (E)-3-(2,5-difluorophenyl)-N-[(1S)-1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,5-difluorophenyl)-N-[(1S)-1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,5-difluorophenyl)-N-[(1S)-1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide is C[C@H](NC(=O)/C=C/c1cc(F)ccc1F)c1cccc(Oc2ccncc2)c1.
What is the InChIKey of (E)-3-(2,5-difluorophenyl)-N-[(1S)-1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide?
The InChIKey is NVCQLCFDFSLHPE-PXTSUWAFSA-N. The full InChI is InChI=1S/C22H18F2N2O2/c1-15(26-22(27)8-5-17-13-18(23)6-7-21(17)24)16-3-2-4-20(14-16)28-19-9-11-25-12-10-19/h2-15H,1H3,(H,26,27)/b8-5+/t15-/m0/s1.
What are the key properties of (E)-3-(2,5-difluorophenyl)-N-[(1S)-1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide?
(E)-3-(2,5-difluorophenyl)-N-[(1S)-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-(2,5-difluorophenyl)-N-[(1S)-1-(3-pyridin-4-yloxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 10339721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).