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

C21H22F2N2O2 — CID 11291708

IUPAC(E)-3-(2,5-difluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
SMILESC[C@H](NC(=O)/C=C/c1cc(F)ccc1F)c1cccc(N2CCOCC2)c1
InChIInChI=1S/C21H22F2N2O2/c1-15(16-3-2-4-19(14-16)25-9-11-27-12-10-25)24-21(26)8-5-17-13-18(22)6-7-20(17)23/h2-8,13-15H,9-12H2,1H3,(H,24,26)/b8-5+/t15-/m0/s1
InChIKeyOJNDDHFQWXLPIK-PXTSUWAFSA-N
MW372.42 g/mol
LogP3.69
Rot. Bonds5

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

(E)-3-(2,5-difluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide (PubChem CID 11291708) has the molecular formula C21H22F2N2O2 and a molecular weight of 372.42 g/mol. Its IUPAC name is (E)-3-(2,5-difluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,5-difluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
PubChem CID11291708
Molecular FormulaC21H22F2N2O2
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name(E)-3-(2,5-difluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
SMILESC[C@H](NC(=O)/C=C/c1cc(F)ccc1F)c1cccc(N2CCOCC2)c1
InChIInChI=1S/C21H22F2N2O2/c1-15(16-3-2-4-19(14-16)25-9-11-27-12-10-25)24-21(26)8-5-17-13-18(22)6-7-20(17)23/h2-8,13-15H,9-12H2,1H3,(H,24,26)/b8-5+/t15-/m0/s1
InChIKeyOJNDDHFQWXLPIK-PXTSUWAFSA-N
XLogP3.69
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.69
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-morpholin-4-ylphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,5-difluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide (CID 11291708) is (E)-3-(2,5-difluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,5-difluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,5-difluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide is C[C@H](NC(=O)/C=C/c1cc(F)ccc1F)c1cccc(N2CCOCC2)c1.
What is the InChIKey of (E)-3-(2,5-difluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide?
The InChIKey is OJNDDHFQWXLPIK-PXTSUWAFSA-N. The full InChI is InChI=1S/C21H22F2N2O2/c1-15(16-3-2-4-19(14-16)25-9-11-27-12-10-25)24-21(26)8-5-17-13-18(22)6-7-20(17)23/h2-8,13-15H,9-12H2,1H3,(H,24,26)/b8-5+/t15-/m0/s1.
What are the key properties of (E)-3-(2,5-difluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide?
(E)-3-(2,5-difluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide has a molecular weight of 372.42 g/mol, XLogP of 3.69, 5 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-morpholin-4-ylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 11291708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).