5-N-methyl-1-(3-methylbutyl)-4-oxo-3-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3,5-dicarboxamide

C21H24F3N3O4 — CID 42429564

IUPAC5-N-methyl-1-(3-methylbutyl)-4-oxo-3-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3,5-dicarboxamide
SMILESCNC(=O)c1cn(CCC(C)C)cc(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1=O
InChIInChI=1S/C21H24F3N3O4/c1-13(2)8-9-27-11-16(19(29)25-3)18(28)17(12-27)20(30)26-10-14-4-6-15(7-5-14)31-21(22,23)24/h4-7,11-13H,8-10H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyXWXJLYJNVQMODI-UHFFFAOYSA-N
MW439.43 g/mol
LogP3.08
Rot. Bonds8

About 5-N-methyl-1-(3-methylbutyl)-4-oxo-3-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3,5-dicarboxamide

5-N-methyl-1-(3-methylbutyl)-4-oxo-3-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3,5-dicarboxamide (PubChem CID 42429564) has the molecular formula C21H24F3N3O4 and a molecular weight of 439.43 g/mol. Its IUPAC name is 5-N-methyl-1-(3-methylbutyl)-4-oxo-3-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3,5-dicarboxamide.

Molecular Properties

Compound Name5-N-methyl-1-(3-methylbutyl)-4-oxo-3-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3,5-dicarboxamide
PubChem CID42429564
Molecular FormulaC21H24F3N3O4
Molecular Weight439.43 g/mol
Exact Mass439.17
IUPAC Name5-N-methyl-1-(3-methylbutyl)-4-oxo-3-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3,5-dicarboxamide
SMILESCNC(=O)c1cn(CCC(C)C)cc(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1=O
InChIInChI=1S/C21H24F3N3O4/c1-13(2)8-9-27-11-16(19(29)25-3)18(28)17(12-27)20(30)26-10-14-4-6-15(7-5-14)31-21(22,23)24/h4-7,11-13H,8-10H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyXWXJLYJNVQMODI-UHFFFAOYSA-N
XLogP3.08
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopentyl-3-N-methyl-3-N-(2-methylpropyl)-4-oxo-5-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3,5-dicarboxamide
CID 25290661
3-hydroxy-1-methyl-2-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-4-carboxamide
CID 90342641
2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 33311555
2-[4-(trifluoromethoxy)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 112829044
5-(azocane-1-carbonyl)-N-methyl-1-(3-methylbutyl)-4-oxopyridine-3-carboxamide
CID 26333635
5-N-methyl-1-(3-methylbutyl)-4-oxo-3-N-[(1R)-1-thiophen-2-ylethyl]pyridine-3,5-dicarboxamide
CID 26317818
1-(2-methoxyethyl)-6-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridazine-3-carboxamide
CID 17396464
3-amino-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
CID 61258869
2-bromo-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
CID 43168090
5-chloro-2-hydroxy-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 18225179
3-(ethylamino)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 62838028
3-N-methyl-3-N-(2-methylpropyl)-4-oxo-1-propan-2-yl-5-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3,5-dicarboxamide
CID 25290675

Frequently Asked Questions

What is the IUPAC name of 5-N-methyl-1-(3-methylbutyl)-4-oxo-3-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3,5-dicarboxamide?
The IUPAC name of 5-N-methyl-1-(3-methylbutyl)-4-oxo-3-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3,5-dicarboxamide (CID 42429564) is 5-N-methyl-1-(3-methylbutyl)-4-oxo-3-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3,5-dicarboxamide.
What is the SMILES notation for 5-N-methyl-1-(3-methylbutyl)-4-oxo-3-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3,5-dicarboxamide?
The canonical SMILES for 5-N-methyl-1-(3-methylbutyl)-4-oxo-3-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3,5-dicarboxamide is CNC(=O)c1cn(CCC(C)C)cc(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1=O.
What is the InChIKey of 5-N-methyl-1-(3-methylbutyl)-4-oxo-3-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3,5-dicarboxamide?
The InChIKey is XWXJLYJNVQMODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O4/c1-13(2)8-9-27-11-16(19(29)25-3)18(28)17(12-27)20(30)26-10-14-4-6-15(7-5-14)31-21(22,23)24/h4-7,11-13H,8-10H2,1-3H3,(H,25,29)(H,26,30).
What are the key properties of 5-N-methyl-1-(3-methylbutyl)-4-oxo-3-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3,5-dicarboxamide?
5-N-methyl-1-(3-methylbutyl)-4-oxo-3-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3,5-dicarboxamide has a molecular weight of 439.43 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-methyl-1-(3-methylbutyl)-4-oxo-3-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3,5-dicarboxamide is sourced from PubChem (CID 42429564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).