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

C21H21F3N4O3 — CID 135635922

IUPAC6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
SMILESCc1c(/C=N/c2cccc(C(F)(F)F)c2)c(O)n(CCN2CCOCC2)c(=O)c1C#N
InChIInChI=1S/C21H21F3N4O3/c1-14-17(12-25)19(29)28(6-5-27-7-9-31-10-8-27)20(30)18(14)13-26-16-4-2-3-15(11-16)21(22,23)24/h2-4,11,13,30H,5-10H2,1H3/b26-13+
InChIKeyMPSTWRJRQIJNBO-LGJNPRDNSA-N
MW434.42 g/mol
LogP2.84
Rot. Bonds5

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

6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile (PubChem CID 135635922) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is 6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
PubChem CID135635922
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC Name6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
SMILESCc1c(/C=N/c2cccc(C(F)(F)F)c2)c(O)n(CCN2CCOCC2)c(=O)c1C#N
InChIInChI=1S/C21H21F3N4O3/c1-14-17(12-25)19(29)28(6-5-27-7-9-31-10-8-27)20(30)18(14)13-26-16-4-2-3-15(11-16)21(22,23)24/h2-4,11,13,30H,5-10H2,1H3/b26-13+
InChIKeyMPSTWRJRQIJNBO-LGJNPRDNSA-N
XLogP2.84
TPSA90.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile (CID 135635922) is 6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile is Cc1c(/C=N/c2cccc(C(F)(F)F)c2)c(O)n(CCN2CCOCC2)c(=O)c1C#N.
What is the InChIKey of 6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
The InChIKey is MPSTWRJRQIJNBO-LGJNPRDNSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c1-14-17(12-25)19(29)28(6-5-27-7-9-31-10-8-27)20(30)18(14)13-26-16-4-2-3-15(11-16)21(22,23)24/h2-4,11,13,30H,5-10H2,1H3/b26-13+.
What are the key properties of 6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile?
6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile has a molecular weight of 434.42 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-methyl-1-(2-morpholin-4-ylethyl)-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 135635922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).