6-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]iminomethyl]-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile

C23H17F3N4O4 — CID 135669076

IUPAC6-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]iminomethyl]-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
SMILESCc1c(/C=N/c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c(O)n(CCc2ccccc2)c(=O)c1C#N
InChIInChI=1S/C23H17F3N4O4/c1-14-17(12-27)21(31)29(10-9-15-5-3-2-4-6-15)22(32)18(14)13-28-16-7-8-20(30(33)34)19(11-16)23(24,25)26/h2-8,11,13,32H,9-10H2,1H3/b28-13+
InChIKeyGNXBHRVFNGMDOH-XODNFHPESA-N
MW470.41 g/mol
LogP4.65
Rot. Bonds6

About 6-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]iminomethyl]-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile

6-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]iminomethyl]-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile (PubChem CID 135669076) has the molecular formula C23H17F3N4O4 and a molecular weight of 470.41 g/mol. Its IUPAC name is 6-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]iminomethyl]-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]iminomethyl]-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
PubChem CID135669076
Molecular FormulaC23H17F3N4O4
Molecular Weight470.41 g/mol
Exact Mass470.12
IUPAC Name6-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]iminomethyl]-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
SMILESCc1c(/C=N/c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c(O)n(CCc2ccccc2)c(=O)c1C#N
InChIInChI=1S/C23H17F3N4O4/c1-14-17(12-27)21(31)29(10-9-15-5-3-2-4-6-15)22(32)18(14)13-28-16-7-8-20(30(33)34)19(11-16)23(24,25)26/h2-8,11,13,32H,9-10H2,1H3/b28-13+
InChIKeyGNXBHRVFNGMDOH-XODNFHPESA-N
XLogP4.65
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 979339
5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135668801
5-[(4-ethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135669241
5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135668594
5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 3410360
6-hydroxy-1-(2-methoxyethyl)-4-methyl-5-[[2-nitro-4-(trifluoromethyl)phenyl]iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668964
6-hydroxy-1-(2-methoxyethyl)-4-methyl-5-[(4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668335
6-hydroxy-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
CID 135668354
2-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxopyridine-3-carbonitrile
CID 135835827
6-hydroxy-1-(3-methoxypropyl)-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668356
1-benzyl-5-[(2,6-dibromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135669304
2-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]diazenyl]-6-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 135835834

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]iminomethyl]-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]iminomethyl]-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile (CID 135669076) is 6-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]iminomethyl]-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]iminomethyl]-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]iminomethyl]-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile is Cc1c(/C=N/c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c(O)n(CCc2ccccc2)c(=O)c1C#N.
What is the InChIKey of 6-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]iminomethyl]-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile?
The InChIKey is GNXBHRVFNGMDOH-XODNFHPESA-N. The full InChI is InChI=1S/C23H17F3N4O4/c1-14-17(12-27)21(31)29(10-9-15-5-3-2-4-6-15)22(32)18(14)13-28-16-7-8-20(30(33)34)19(11-16)23(24,25)26/h2-8,11,13,32H,9-10H2,1H3/b28-13+.
What are the key properties of 6-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]iminomethyl]-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile?
6-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]iminomethyl]-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile has a molecular weight of 470.41 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-methyl-5-[[4-nitro-3-(trifluoromethyl)phenyl]iminomethyl]-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 135669076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).