(E)-3-(3,5-difluorophenyl)-N-[(1R)-1-(4-fluoro-3-morpholin-4-ylphenyl)-2-hydroxyethyl]prop-2-enamide

C21H21F3N2O3 — CID 58633303

IUPAC(E)-3-(3,5-difluorophenyl)-N-[(1R)-1-(4-fluoro-3-morpholin-4-ylphenyl)-2-hydroxyethyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(F)cc(F)c1)N[C@@H](CO)c1ccc(F)c(N2CCOCC2)c1
InChIInChI=1S/C21H21F3N2O3/c22-16-9-14(10-17(23)12-16)1-4-21(28)25-19(13-27)15-2-3-18(24)20(11-15)26-5-7-29-8-6-26/h1-4,9-12,19,27H,5-8,13H2,(H,25,28)/b4-1+/t19-/m0/s1
InChIKeyGQXPEWRAQGPOCF-KIYPBCMGSA-N
MW406.40 g/mol
LogP2.80
Rot. Bonds6

About (E)-3-(3,5-difluorophenyl)-N-[(1R)-1-(4-fluoro-3-morpholin-4-ylphenyl)-2-hydroxyethyl]prop-2-enamide

(E)-3-(3,5-difluorophenyl)-N-[(1R)-1-(4-fluoro-3-morpholin-4-ylphenyl)-2-hydroxyethyl]prop-2-enamide (PubChem CID 58633303) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is (E)-3-(3,5-difluorophenyl)-N-[(1R)-1-(4-fluoro-3-morpholin-4-ylphenyl)-2-hydroxyethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-difluorophenyl)-N-[(1R)-1-(4-fluoro-3-morpholin-4-ylphenyl)-2-hydroxyethyl]prop-2-enamide
PubChem CID58633303
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Name(E)-3-(3,5-difluorophenyl)-N-[(1R)-1-(4-fluoro-3-morpholin-4-ylphenyl)-2-hydroxyethyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(F)cc(F)c1)N[C@@H](CO)c1ccc(F)c(N2CCOCC2)c1
InChIInChI=1S/C21H21F3N2O3/c22-16-9-14(10-17(23)12-16)1-4-21(28)25-19(13-27)15-2-3-18(24)20(11-15)26-5-7-29-8-6-26/h1-4,9-12,19,27H,5-8,13H2,(H,25,28)/b4-1+/t19-/m0/s1
InChIKeyGQXPEWRAQGPOCF-KIYPBCMGSA-N
XLogP2.80
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(1R)-1-(4-fluoro-3-morpholin-4-ylphenyl)-2-hydroxyethyl]-3-phenylprop-2-enamide
CID 58633349
(E)-N-[(1S)-1-(4-fluoro-3-morpholin-4-ylphenyl)ethyl]-3-phenylprop-2-enamide
CID 11473692
(E)-3-(3,4-difluorophenyl)-N-[2-hydroxy-1-[3-(morpholin-4-ylmethyl)phenyl]ethyl]prop-2-enamide
CID 23573538
(E)-3-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 10249664
2-(2,5-difluorophenyl)-N-[1-(4-fluoro-3-morpholin-4-ylphenyl)-2-hydroxyethyl]cyclopropane-1-carboxamide
CID 10364816
(E)-3-(2,5-difluorophenyl)-N-[(1S)-2-hydroxy-1-[3-(morpholin-4-ylmethyl)phenyl]ethyl]prop-2-enamide
CID 58633339
3-(4-chloro-2-fluorophenyl)-N-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 90887955
N-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 91490345
(E)-3-(5-ethyl-2-fluorophenyl)-N-[1-(4-fluoro-3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 142190356
(E)-3-(3-fluorophenyl)-N-[(1R)-2-morpholin-4-yl-1-phenylethyl]prop-2-enamide
CID 9148657
(E)-3-(4-fluorophenyl)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 9144485
(E)-3-(3-fluorophenyl)-N-[1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 20744300

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-difluorophenyl)-N-[(1R)-1-(4-fluoro-3-morpholin-4-ylphenyl)-2-hydroxyethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,5-difluorophenyl)-N-[(1R)-1-(4-fluoro-3-morpholin-4-ylphenyl)-2-hydroxyethyl]prop-2-enamide (CID 58633303) is (E)-3-(3,5-difluorophenyl)-N-[(1R)-1-(4-fluoro-3-morpholin-4-ylphenyl)-2-hydroxyethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-difluorophenyl)-N-[(1R)-1-(4-fluoro-3-morpholin-4-ylphenyl)-2-hydroxyethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-difluorophenyl)-N-[(1R)-1-(4-fluoro-3-morpholin-4-ylphenyl)-2-hydroxyethyl]prop-2-enamide is O=C(/C=C/c1cc(F)cc(F)c1)N[C@@H](CO)c1ccc(F)c(N2CCOCC2)c1.
What is the InChIKey of (E)-3-(3,5-difluorophenyl)-N-[(1R)-1-(4-fluoro-3-morpholin-4-ylphenyl)-2-hydroxyethyl]prop-2-enamide?
The InChIKey is GQXPEWRAQGPOCF-KIYPBCMGSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c22-16-9-14(10-17(23)12-16)1-4-21(28)25-19(13-27)15-2-3-18(24)20(11-15)26-5-7-29-8-6-26/h1-4,9-12,19,27H,5-8,13H2,(H,25,28)/b4-1+/t19-/m0/s1.
What are the key properties of (E)-3-(3,5-difluorophenyl)-N-[(1R)-1-(4-fluoro-3-morpholin-4-ylphenyl)-2-hydroxyethyl]prop-2-enamide?
(E)-3-(3,5-difluorophenyl)-N-[(1R)-1-(4-fluoro-3-morpholin-4-ylphenyl)-2-hydroxyethyl]prop-2-enamide has a molecular weight of 406.40 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-difluorophenyl)-N-[(1R)-1-(4-fluoro-3-morpholin-4-ylphenyl)-2-hydroxyethyl]prop-2-enamide is sourced from PubChem (CID 58633303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).