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

C21H20BrFN2O3 — CID 166413662

IUPACN-[4-[2-(3-bromo-4-fluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)N2CCOC(c3ccc(F)c(Br)c3)C2)cc1
InChIInChI=1S/C21H20BrFN2O3/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
InChIKeyAZSADZKMBRAMTO-UHFFFAOYSA-N
MW447.30 g/mol
LogP3.95
Rot. Bonds4

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

N-[4-[2-(3-bromo-4-fluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide (PubChem CID 166413662) has the molecular formula C21H20BrFN2O3 and a molecular weight of 447.30 g/mol. Its IUPAC name is N-[4-[2-(3-bromo-4-fluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-(3-bromo-4-fluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide
PubChem CID166413662
Molecular FormulaC21H20BrFN2O3
Molecular Weight447.30 g/mol
Exact Mass446.06
IUPAC NameN-[4-[2-(3-bromo-4-fluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)N2CCOC(c3ccc(F)c(Br)c3)C2)cc1
InChIInChI=1S/C21H20BrFN2O3/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
InChIKeyAZSADZKMBRAMTO-UHFFFAOYSA-N
XLogP3.95
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.30
LogP ≤ 53.95
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-chloro-4-fluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide
CID 166413641
N-[4-[2-(2,4-difluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide
CID 166414107
N-[3-[2-(3-bromo-4-fluorophenyl)morpholin-4-yl]-3-oxopropyl]prop-2-enamide
CID 139007875
[4-(dimethylamino)phenyl]-[2-(4-methylphenyl)morpholin-4-yl]methanone
CID 121134770
[2-(4-bromophenyl)morpholin-4-yl]-(4-fluorophenyl)methanone
CID 47913292
[2-(3-bromophenyl)morpholin-4-yl]-(3,4-difluorophenyl)methanone
CID 110364434
[2-[4-(dimethylamino)phenyl]morpholin-4-yl]-(4-propan-2-ylphenyl)methanone
CID 110364195
(3,4-difluorophenyl)-[2-(4-ethylphenyl)morpholin-4-yl]methanone
CID 110364027
4-[2-(3-fluorophenyl)morpholine-4-carbonyl]benzoic acid
CID 119183981
(4-ethylphenyl)-[2-(4-fluorophenyl)morpholin-4-yl]methanone
CID 84545325
N-[4-[3-(difluoromethoxy)piperidine-1-carbonyl]phenyl]-N-methylprop-2-enamide
CID 166413995
[2-(4-bromophenyl)morpholin-4-yl]-(2,5-difluorophenyl)methanone
CID 47913144

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-bromo-4-fluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide?
The IUPAC name of N-[4-[2-(3-bromo-4-fluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide (CID 166413662) is N-[4-[2-(3-bromo-4-fluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[4-[2-(3-bromo-4-fluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[4-[2-(3-bromo-4-fluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide is C=CC(=O)N(C)c1ccc(C(=O)N2CCOC(c3ccc(F)c(Br)c3)C2)cc1.
What is the InChIKey of N-[4-[2-(3-bromo-4-fluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide?
The InChIKey is AZSADZKMBRAMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN2O3/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-bromo-4-fluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide?
N-[4-[2-(3-bromo-4-fluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide has a molecular weight of 447.30 g/mol, XLogP of 3.95, 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-bromo-4-fluorophenyl)morpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 166413662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).