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

C21H22ClFN2O2 — CID 91224360

IUPAC3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
SMILESC[C@H](NC(=O)C=Cc1ccc(F)cc1Cl)c1cccc(N2CCOCC2)c1
InChIInChI=1S/C21H22ClFN2O2/c1-15(17-3-2-4-19(13-17)25-9-11-27-12-10-25)24-21(26)8-6-16-5-7-18(23)14-20(16)22/h2-8,13-15H,9-12H2,1H3,(H,24,26)/t15-/m0/s1
InChIKeyQTROFEQMJOOFIW-HNNXBMFYSA-N
MW388.87 g/mol
LogP4.21
Rot. Bonds5

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

3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide (PubChem CID 91224360) has the molecular formula C21H22ClFN2O2 and a molecular weight of 388.87 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
PubChem CID91224360
Molecular FormulaC21H22ClFN2O2
Molecular Weight388.87 g/mol
Exact Mass388.14
IUPAC Name3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
SMILESC[C@H](NC(=O)C=Cc1ccc(F)cc1Cl)c1cccc(N2CCOCC2)c1
InChIInChI=1S/C21H22ClFN2O2/c1-15(17-3-2-4-19(13-17)25-9-11-27-12-10-25)24-21(26)8-6-16-5-7-18(23)14-20(16)22/h2-8,13-15H,9-12H2,1H3,(H,24,26)/t15-/m0/s1
InChIKeyQTROFEQMJOOFIW-HNNXBMFYSA-N
XLogP4.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 54.21
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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Related Compounds

(E)-3-(3-fluorophenyl)-N-[1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 20744300
(E)-3-(2-methylphenyl)-N-[1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 20744351
(E)-3-(2-methoxyphenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 11233922
(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-(2,5-difluorophenyl)-N-[1-[3-(2,6-dimethylmorpholin-4-yl)phenyl]ethyl]prop-2-enamide
CID 22605666
1-(3-morpholin-4-ylphenyl)ethylcarbamic acid
CID 22605465
(E)-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chloro-4-fluorophenyl)prop-2-enamide
CID 20744362
N-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 67550704
(E)-3-(3-methylphenyl)-N-[1-(4-morpholin-4-ylphenyl)ethyl]prop-2-enamide
CID 48664048
(E)-N-[(1S)-1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]ethyl]-3-(2-fluorophenyl)prop-2-enamide
CID 11749382
(E)-3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-pyrazin-2-yloxyphenyl)ethyl]prop-2-enamide
CID 20791745

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide?
The IUPAC name of 3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide (CID 91224360) is 3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for 3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for 3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide is C[C@H](NC(=O)C=Cc1ccc(F)cc1Cl)c1cccc(N2CCOCC2)c1.
What is the InChIKey of 3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide?
The InChIKey is QTROFEQMJOOFIW-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22ClFN2O2/c1-15(17-3-2-4-19(13-17)25-9-11-27-12-10-25)24-21(26)8-6-16-5-7-18(23)14-20(16)22/h2-8,13-15H,9-12H2,1H3,(H,24,26)/t15-/m0/s1.
What are the key properties of 3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide?
3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide has a molecular weight of 388.87 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluorophenyl)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 91224360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).