3-(4-chloro-2-fluorophenyl)-N-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide

C21H22ClFN2O3 — CID 90887955

IUPAC3-(4-chloro-2-fluorophenyl)-N-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)cc1F)N[C@H](CO)c1cccc(N2CCOCC2)c1
InChIInChI=1S/C21H22ClFN2O3/c22-17-6-4-15(19(23)13-17)5-7-21(27)24-20(14-26)16-2-1-3-18(12-16)25-8-10-28-11-9-25/h1-7,12-13,20,26H,8-11,14H2,(H,24,27)/t20-/m1/s1
InChIKeyKARYBYPDJPLDKF-HXUWFJFHSA-N
MW404.87 g/mol
LogP3.18
Rot. Bonds6

About 3-(4-chloro-2-fluorophenyl)-N-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide

3-(4-chloro-2-fluorophenyl)-N-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide (PubChem CID 90887955) has the molecular formula C21H22ClFN2O3 and a molecular weight of 404.87 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorophenyl)-N-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-chloro-2-fluorophenyl)-N-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
PubChem CID90887955
Molecular FormulaC21H22ClFN2O3
Molecular Weight404.87 g/mol
Exact Mass404.13
IUPAC Name3-(4-chloro-2-fluorophenyl)-N-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)cc1F)N[C@H](CO)c1cccc(N2CCOCC2)c1
InChIInChI=1S/C21H22ClFN2O3/c22-17-6-4-15(19(23)13-17)5-7-21(27)24-20(14-26)16-2-1-3-18(12-16)25-8-10-28-11-9-25/h1-7,12-13,20,26H,8-11,14H2,(H,24,27)/t20-/m1/s1
InChIKeyKARYBYPDJPLDKF-HXUWFJFHSA-N
XLogP3.18
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 53.18
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-(2,4-difluorophenyl)-N-[(1R)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 10249664
N-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 91490345
3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 91224360
(E)-3-(2,5-difluorophenyl)-N-[(1S)-2-hydroxy-1-[3-(morpholin-4-ylmethyl)phenyl]ethyl]prop-2-enamide
CID 58633339
(E)-N-[(1R)-1-(4-fluoro-3-morpholin-4-ylphenyl)-2-hydroxyethyl]-3-phenylprop-2-enamide
CID 58633349
(E)-3-(3,4-difluorophenyl)-N-[2-hydroxy-1-[3-(morpholin-4-ylmethyl)phenyl]ethyl]prop-2-enamide
CID 23573538
(E)-3-(3,5-difluorophenyl)-N-[(1R)-1-(4-fluoro-3-morpholin-4-ylphenyl)-2-hydroxyethyl]prop-2-enamide
CID 58633303
(E)-3-(2-methylphenyl)-N-[1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 20744351
1-(3-morpholin-4-ylphenyl)ethanamine;(E)-N-[1-(3-morpholin-4-ylphenyl)propyl]-3-phenylprop-2-enamide
CID 161134519
(E)-3-(3-fluorophenyl)-N-[1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 20744300
(E)-3-(2-methoxyphenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 11233922
1-(3-morpholin-4-ylphenyl)ethylcarbamic acid
CID 22605465

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluorophenyl)-N-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide?
The IUPAC name of 3-(4-chloro-2-fluorophenyl)-N-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide (CID 90887955) is 3-(4-chloro-2-fluorophenyl)-N-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for 3-(4-chloro-2-fluorophenyl)-N-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for 3-(4-chloro-2-fluorophenyl)-N-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide is O=C(C=Cc1ccc(Cl)cc1F)N[C@H](CO)c1cccc(N2CCOCC2)c1.
What is the InChIKey of 3-(4-chloro-2-fluorophenyl)-N-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide?
The InChIKey is KARYBYPDJPLDKF-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H22ClFN2O3/c22-17-6-4-15(19(23)13-17)5-7-21(27)24-20(14-26)16-2-1-3-18(12-16)25-8-10-28-11-9-25/h1-7,12-13,20,26H,8-11,14H2,(H,24,27)/t20-/m1/s1.
What are the key properties of 3-(4-chloro-2-fluorophenyl)-N-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide?
3-(4-chloro-2-fluorophenyl)-N-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide has a molecular weight of 404.87 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluorophenyl)-N-[(1S)-2-hydroxy-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 90887955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).