6-oxo-4-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2,3-dihydro-1H-pyridine-5-carboxylic acid

C22H20F3NO4 — CID 134332833

IUPAC6-oxo-4-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2,3-dihydro-1H-pyridine-5-carboxylic acid
SMILESO=C(O)C1=C(c2ccccc2)CC(c2ccc(OCCCC(F)(F)F)cc2)NC1=O
InChIInChI=1S/C22H20F3NO4/c23-22(24,25)11-4-12-30-16-9-7-15(8-10-16)18-13-17(14-5-2-1-3-6-14)19(21(28)29)20(27)26-18/h1-3,5-10,18H,4,11-13H2,(H,26,27)(H,28,29)
InChIKeyGIETUUTXHYENSK-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.51
Rot. Bonds7

About 6-oxo-4-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2,3-dihydro-1H-pyridine-5-carboxylic acid

6-oxo-4-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2,3-dihydro-1H-pyridine-5-carboxylic acid (PubChem CID 134332833) has the molecular formula C22H20F3NO4 and a molecular weight of 419.40 g/mol. Its IUPAC name is 6-oxo-4-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2,3-dihydro-1H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name6-oxo-4-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2,3-dihydro-1H-pyridine-5-carboxylic acid
PubChem CID134332833
Molecular FormulaC22H20F3NO4
Molecular Weight419.40 g/mol
Exact Mass419.13
IUPAC Name6-oxo-4-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2,3-dihydro-1H-pyridine-5-carboxylic acid
SMILESO=C(O)C1=C(c2ccccc2)CC(c2ccc(OCCCC(F)(F)F)cc2)NC1=O
InChIInChI=1S/C22H20F3NO4/c23-22(24,25)11-4-12-30-16-9-7-15(8-10-16)18-13-17(14-5-2-1-3-6-14)19(21(28)29)20(27)26-18/h1-3,5-10,18H,4,11-13H2,(H,26,27)(H,28,29)
InChIKeyGIETUUTXHYENSK-UHFFFAOYSA-N
XLogP4.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-oxo-4-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2,3-dihydro-1H-pyridine-5-carboxylic acid with MolForge

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Related Compounds

4-[4-(difluoromethoxy)phenyl]-N-methylsulfanyl-6-oxo-2-(trifluoromethyl)-2,3-dihydro-1H-pyridine-5-carboxamide;4,4,4-trifluorobutoxybenzene
CID 144751973
4-[2-(4,4,4-trifluorobutoxy)ethoxy]benzoic acid
CID 82788697
1-phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propan-1-one
CID 144977551
(2S)-N-(benzenesulfonyl)-2-methyl-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-1,3-dihydropyridine-5-carboxamide
CID 131975267
4-(4,4,4-trifluorobutoxy)benzamide
CID 169016567
[2-(benzylamino)-3,3,3-trifluoro-2-[4-(4,4,4-trifluorobutoxy)phenyl]propyl] cyclopropanecarboxylate
CID 152612932
4-(4,4,4-trifluorobutoxy)benzenecarboperoxoic acid
CID 146939193
N,4-bis(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 122362733
1-[[4-(5,5,5-trifluoropentoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 176929830
2-methylbutan-2-yl 4-(4,4,4-trifluorobutoxy)benzoate
CID 145345570
1-(4-butoxyphenyl)-5,5,5-trifluoropentan-1-one
CID 105123323
[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(4,4,4-trifluorobutoxy)phenyl]methanone
CID 11960424

Frequently Asked Questions

What is the IUPAC name of 6-oxo-4-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2,3-dihydro-1H-pyridine-5-carboxylic acid?
The IUPAC name of 6-oxo-4-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2,3-dihydro-1H-pyridine-5-carboxylic acid (CID 134332833) is 6-oxo-4-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2,3-dihydro-1H-pyridine-5-carboxylic acid.
What is the SMILES notation for 6-oxo-4-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2,3-dihydro-1H-pyridine-5-carboxylic acid?
The canonical SMILES for 6-oxo-4-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2,3-dihydro-1H-pyridine-5-carboxylic acid is O=C(O)C1=C(c2ccccc2)CC(c2ccc(OCCCC(F)(F)F)cc2)NC1=O.
What is the InChIKey of 6-oxo-4-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2,3-dihydro-1H-pyridine-5-carboxylic acid?
The InChIKey is GIETUUTXHYENSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO4/c23-22(24,25)11-4-12-30-16-9-7-15(8-10-16)18-13-17(14-5-2-1-3-6-14)19(21(28)29)20(27)26-18/h1-3,5-10,18H,4,11-13H2,(H,26,27)(H,28,29).
What are the key properties of 6-oxo-4-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2,3-dihydro-1H-pyridine-5-carboxylic acid?
6-oxo-4-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2,3-dihydro-1H-pyridine-5-carboxylic acid has a molecular weight of 419.40 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-4-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2,3-dihydro-1H-pyridine-5-carboxylic acid is sourced from PubChem (CID 134332833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).