ethyl (2S)-4-morpholin-4-yl-6-oxo-2-phenyl-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxylate

C19H21F3N2O4 — CID 7986968

IUPACethyl (2S)-4-morpholin-4-yl-6-oxo-2-phenyl-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(N2CCOCC2)C[C@](c2ccccc2)(C(F)(F)F)NC1=O
InChIInChI=1S/C19H21F3N2O4/c1-2-28-17(26)15-14(24-8-10-27-11-9-24)12-18(19(20,21)22,23-16(15)25)13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3,(H,23,25)/t18-/m0/s1
InChIKeyJUHIZFPZTKIVKH-SFHVURJKSA-N
MW398.38 g/mol
LogP2.11
Rot. Bonds4

About ethyl (2S)-4-morpholin-4-yl-6-oxo-2-phenyl-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxylate

ethyl (2S)-4-morpholin-4-yl-6-oxo-2-phenyl-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxylate (PubChem CID 7986968) has the molecular formula C19H21F3N2O4 and a molecular weight of 398.38 g/mol. Its IUPAC name is ethyl (2S)-4-morpholin-4-yl-6-oxo-2-phenyl-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-4-morpholin-4-yl-6-oxo-2-phenyl-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxylate
PubChem CID7986968
Molecular FormulaC19H21F3N2O4
Molecular Weight398.38 g/mol
Exact Mass398.15
IUPAC Nameethyl (2S)-4-morpholin-4-yl-6-oxo-2-phenyl-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(N2CCOCC2)C[C@](c2ccccc2)(C(F)(F)F)NC1=O
InChIInChI=1S/C19H21F3N2O4/c1-2-28-17(26)15-14(24-8-10-27-11-9-24)12-18(19(20,21)22,23-16(15)25)13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3,(H,23,25)/t18-/m0/s1
InChIKeyJUHIZFPZTKIVKH-SFHVURJKSA-N
XLogP2.11
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 3,4-dimethyl-6-oxo-2-phenyl-2-(trifluoromethyl)-1H-pyrimidine-5-carboxylate
CID 3095907
ethyl 2-methyl-4-morpholin-4-yl-6-(trifluoromethyl)benzoate
CID 86699744
ethyl (4S)-6-(morpholin-4-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92852636
ethyl 4-morpholin-4-yl-2-oxo-1H-quinoline-3-carboxylate
CID 779668
ethyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate
CID 15945097
ethyl 2-morpholin-4-yl-4-(trifluoromethyl)benzoate
CID 126483070
ethyl 1-(4-fluorophenyl)-3-(4-morpholin-4-ylphenyl)pyrazole-5-carboxylate
CID 2405026
ethyl (4R)-6-methyl-4-(4-morpholin-4-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40649664
ethyl 4-morpholin-4-ylphthalazine-1-carboxylate
CID 42878220
ethyl 5-[(5-ethoxycarbonyl-4-hydroxy-6-morpholin-4-yl-2-oxo-1H-pyridin-3-yl)-phenylmethyl]-4-hydroxy-2-morpholin-4-yl-6-oxo-1H-pyridine-3-carboxylate
CID 54695401
ethyl 5-[2-(2-fluorophenyl)-2-oxoethyl]-2-morpholin-4-ylbenzoate
CID 146955630
diethyl 2-morpholin-4-yl-4-phenyl-7-(2,2,2-trifluoroethyl)pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
CID 59000814

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-morpholin-4-yl-6-oxo-2-phenyl-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl (2S)-4-morpholin-4-yl-6-oxo-2-phenyl-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxylate (CID 7986968) is ethyl (2S)-4-morpholin-4-yl-6-oxo-2-phenyl-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl (2S)-4-morpholin-4-yl-6-oxo-2-phenyl-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl (2S)-4-morpholin-4-yl-6-oxo-2-phenyl-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(N2CCOCC2)C[C@](c2ccccc2)(C(F)(F)F)NC1=O.
What is the InChIKey of ethyl (2S)-4-morpholin-4-yl-6-oxo-2-phenyl-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxylate?
The InChIKey is JUHIZFPZTKIVKH-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21F3N2O4/c1-2-28-17(26)15-14(24-8-10-27-11-9-24)12-18(19(20,21)22,23-16(15)25)13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3,(H,23,25)/t18-/m0/s1.
What are the key properties of ethyl (2S)-4-morpholin-4-yl-6-oxo-2-phenyl-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxylate?
ethyl (2S)-4-morpholin-4-yl-6-oxo-2-phenyl-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxylate has a molecular weight of 398.38 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-morpholin-4-yl-6-oxo-2-phenyl-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxylate is sourced from PubChem (CID 7986968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).