N-[4-[2-(3-chloro-4-fluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide

C21H20ClFN2O3 — CID 166413641

IUPACN-[4-[2-(3-chloro-4-fluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)N2CCOC(c3ccc(F)c(Cl)c3)C2)cc1
InChIInChI=1S/C21H20ClFN2O3/c1-3-20(26)24(2)16-7-4-14(5-8-16)21(27)25-10-11-28-19(13-25)15-6-9-18(23)17(22)12-15/h3-9,12,19H,1,10-11,13H2,2H3
InChIKeyJOXJJJJZPNUEMI-UHFFFAOYSA-N
MW402.85 g/mol
LogP3.84
Rot. Bonds4

About N-[4-[2-(3-chloro-4-fluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide

N-[4-[2-(3-chloro-4-fluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide (PubChem CID 166413641) has the molecular formula C21H20ClFN2O3 and a molecular weight of 402.85 g/mol. Its IUPAC name is N-[4-[2-(3-chloro-4-fluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-(3-chloro-4-fluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide
PubChem CID166413641
Molecular FormulaC21H20ClFN2O3
Molecular Weight402.85 g/mol
Exact Mass402.11
IUPAC NameN-[4-[2-(3-chloro-4-fluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)N2CCOC(c3ccc(F)c(Cl)c3)C2)cc1
InChIInChI=1S/C21H20ClFN2O3/c1-3-20(26)24(2)16-7-4-14(5-8-16)21(27)25-10-11-28-19(13-25)15-6-9-18(23)17(22)12-15/h3-9,12,19H,1,10-11,13H2,2H3
InChIKeyJOXJJJJZPNUEMI-UHFFFAOYSA-N
XLogP3.84
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.85
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-(3-bromo-4-fluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide
CID 166413662
N-[4-[2-(2,4-difluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide
CID 166414107
5-[2-(3-chloro-4-fluorophenyl)morpholine-4-carbonyl]thiophene-2-carboxylic acid
CID 119183890
[2-(3-chloro-4-fluorophenyl)morpholin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 146123039
(4-chlorophenyl)-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]methanone
CID 155946524
2-amino-1-[2-(3-chloro-4-fluorophenyl)morpholin-4-yl]ethanone;hydrochloride
CID 119315238
[2-(3-chloro-4-fluorophenyl)morpholin-4-yl]-(2-hydroxycyclopentyl)methanone
CID 110015623
[4-(dimethylamino)phenyl]-[2-(4-methylphenyl)morpholin-4-yl]methanone
CID 121134770
(3-aminopyrazin-2-yl)-[2-(3-chloro-4-fluorophenyl)morpholin-4-yl]methanone
CID 119110800
[2-[4-(dimethylamino)phenyl]morpholin-4-yl]-(4-propan-2-ylphenyl)methanone
CID 110364195
3-amino-1-[2-(3-chloro-4-fluorophenyl)morpholin-4-yl]propan-1-one;hydrochloride
CID 119315236
(2S)-2-amino-1-[(2R)-2-(3-chloro-4-fluorophenyl)morpholin-4-yl]-3,3-dimethylbutan-1-one
CID 99849922

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-chloro-4-fluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide?
The IUPAC name of N-[4-[2-(3-chloro-4-fluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide (CID 166413641) is N-[4-[2-(3-chloro-4-fluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[4-[2-(3-chloro-4-fluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[4-[2-(3-chloro-4-fluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide is C=CC(=O)N(C)c1ccc(C(=O)N2CCOC(c3ccc(F)c(Cl)c3)C2)cc1.
What is the InChIKey of N-[4-[2-(3-chloro-4-fluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide?
The InChIKey is JOXJJJJZPNUEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O3/c1-3-20(26)24(2)16-7-4-14(5-8-16)21(27)25-10-11-28-19(13-25)15-6-9-18(23)17(22)12-15/h3-9,12,19H,1,10-11,13H2,2H3.
What are the key properties of N-[4-[2-(3-chloro-4-fluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide?
N-[4-[2-(3-chloro-4-fluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide has a molecular weight of 402.85 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-chloro-4-fluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 166413641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).