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

C22H24F2N2O3 — CID 58633339

IUPAC(E)-3-(2,5-difluorophenyl)-N-[(1S)-2-hydroxy-1-[3-(morpholin-4-ylmethyl)phenyl]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(F)ccc1F)N[C@H](CO)c1cccc(CN2CCOCC2)c1
InChIInChI=1S/C22H24F2N2O3/c23-19-5-6-20(24)17(13-19)4-7-22(28)25-21(15-27)18-3-1-2-16(12-18)14-26-8-10-29-11-9-26/h1-7,12-13,21,27H,8-11,14-15H2,(H,25,28)/b7-4+/t21-/m1/s1
InChIKeyRNKRQHLEWYSBHH-HXRGIAOBSA-N
MW402.44 g/mol
LogP2.66
Rot. Bonds7

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

(E)-3-(2,5-difluorophenyl)-N-[(1S)-2-hydroxy-1-[3-(morpholin-4-ylmethyl)phenyl]ethyl]prop-2-enamide (PubChem CID 58633339) has the molecular formula C22H24F2N2O3 and a molecular weight of 402.44 g/mol. Its IUPAC name is (E)-3-(2,5-difluorophenyl)-N-[(1S)-2-hydroxy-1-[3-(morpholin-4-ylmethyl)phenyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,5-difluorophenyl)-N-[(1S)-2-hydroxy-1-[3-(morpholin-4-ylmethyl)phenyl]ethyl]prop-2-enamide
PubChem CID58633339
Molecular FormulaC22H24F2N2O3
Molecular Weight402.44 g/mol
Exact Mass402.18
IUPAC Name(E)-3-(2,5-difluorophenyl)-N-[(1S)-2-hydroxy-1-[3-(morpholin-4-ylmethyl)phenyl]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(F)ccc1F)N[C@H](CO)c1cccc(CN2CCOCC2)c1
InChIInChI=1S/C22H24F2N2O3/c23-19-5-6-20(24)17(13-19)4-7-22(28)25-21(15-27)18-3-1-2-16(12-18)14-26-8-10-29-11-9-26/h1-7,12-13,21,27H,8-11,14-15H2,(H,25,28)/b7-4+/t21-/m1/s1
InChIKeyRNKRQHLEWYSBHH-HXRGIAOBSA-N
XLogP2.66
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 52.66
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)-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
3-(4-chloro-2-fluorophenyl)-N-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 90887955
(E)-3-(3,5-difluorophenyl)-N-[(1R)-1-(4-fluoro-3-morpholin-4-ylphenyl)-2-hydroxyethyl]prop-2-enamide
CID 58633303
(E)-N-[(1R)-1-(4-fluoro-3-morpholin-4-ylphenyl)-2-hydroxyethyl]-3-phenylprop-2-enamide
CID 58633349
(E)-3-(3-fluorophenyl)-N-[(1R)-2-morpholin-4-yl-1-phenylethyl]prop-2-enamide
CID 9148657
(E)-3-(5-bromo-2-fluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 18289148
N-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 91490345
N-benzhydryl-3-(morpholin-4-ylmethyl)benzamide
CID 43908479
(E)-3-[5-fluoro-2-(morpholin-4-ylmethyl)phenyl]prop-2-enoic acid
CID 109375365
bis[3-(morpholin-4-ylmethyl)phenyl]methanone
CID 152548032
(E)-3-(2,6-difluorophenyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 78877006

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-difluorophenyl)-N-[(1S)-2-hydroxy-1-[3-(morpholin-4-ylmethyl)phenyl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,5-difluorophenyl)-N-[(1S)-2-hydroxy-1-[3-(morpholin-4-ylmethyl)phenyl]ethyl]prop-2-enamide (CID 58633339) is (E)-3-(2,5-difluorophenyl)-N-[(1S)-2-hydroxy-1-[3-(morpholin-4-ylmethyl)phenyl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,5-difluorophenyl)-N-[(1S)-2-hydroxy-1-[3-(morpholin-4-ylmethyl)phenyl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,5-difluorophenyl)-N-[(1S)-2-hydroxy-1-[3-(morpholin-4-ylmethyl)phenyl]ethyl]prop-2-enamide is O=C(/C=C/c1cc(F)ccc1F)N[C@H](CO)c1cccc(CN2CCOCC2)c1.
What is the InChIKey of (E)-3-(2,5-difluorophenyl)-N-[(1S)-2-hydroxy-1-[3-(morpholin-4-ylmethyl)phenyl]ethyl]prop-2-enamide?
The InChIKey is RNKRQHLEWYSBHH-HXRGIAOBSA-N. The full InChI is InChI=1S/C22H24F2N2O3/c23-19-5-6-20(24)17(13-19)4-7-22(28)25-21(15-27)18-3-1-2-16(12-18)14-26-8-10-29-11-9-26/h1-7,12-13,21,27H,8-11,14-15H2,(H,25,28)/b7-4+/t21-/m1/s1.
What are the key properties of (E)-3-(2,5-difluorophenyl)-N-[(1S)-2-hydroxy-1-[3-(morpholin-4-ylmethyl)phenyl]ethyl]prop-2-enamide?
(E)-3-(2,5-difluorophenyl)-N-[(1S)-2-hydroxy-1-[3-(morpholin-4-ylmethyl)phenyl]ethyl]prop-2-enamide has a molecular weight of 402.44 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-difluorophenyl)-N-[(1S)-2-hydroxy-1-[3-(morpholin-4-ylmethyl)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 58633339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).