4-[[methoxy(methyl)amino]methyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C25H26F3N3O5S — CID 90027033

IUPAC4-[[methoxy(methyl)amino]methyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCON(C)Cc1cc(C)n(-c2cccc(C(F)(F)F)c2)c(=O)c1C(=O)NCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C25H26F3N3O5S/c1-16-12-18(15-30(2)36-3)22(23(32)29-14-17-8-10-21(11-9-17)37(4,34)35)24(33)31(16)20-7-5-6-19(13-20)25(26,27)28/h5-13H,14-15H2,1-4H3,(H,29,32)
InChIKeyGOBKKBUOPVLWDH-UHFFFAOYSA-N
MW537.56 g/mol
LogP3.49
Rot. Bonds8

About 4-[[methoxy(methyl)amino]methyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

4-[[methoxy(methyl)amino]methyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 90027033) has the molecular formula C25H26F3N3O5S and a molecular weight of 537.56 g/mol. Its IUPAC name is 4-[[methoxy(methyl)amino]methyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[methoxy(methyl)amino]methyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID90027033
Molecular FormulaC25H26F3N3O5S
Molecular Weight537.56 g/mol
Exact Mass537.15
IUPAC Name4-[[methoxy(methyl)amino]methyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCON(C)Cc1cc(C)n(-c2cccc(C(F)(F)F)c2)c(=O)c1C(=O)NCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C25H26F3N3O5S/c1-16-12-18(15-30(2)36-3)22(23(32)29-14-17-8-10-21(11-9-17)37(4,34)35)24(33)31(16)20-7-5-6-19(13-20)25(26,27)28/h5-13H,14-15H2,1-4H3,(H,29,32)
InChIKeyGOBKKBUOPVLWDH-UHFFFAOYSA-N
XLogP3.49
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.56
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[methoxy(methyl)amino]methyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 4-[[methoxy(methyl)amino]methyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 90027033) is 4-[[methoxy(methyl)amino]methyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 4-[[methoxy(methyl)amino]methyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 4-[[methoxy(methyl)amino]methyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is CON(C)Cc1cc(C)n(-c2cccc(C(F)(F)F)c2)c(=O)c1C(=O)NCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-[[methoxy(methyl)amino]methyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is GOBKKBUOPVLWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O5S/c1-16-12-18(15-30(2)36-3)22(23(32)29-14-17-8-10-21(11-9-17)37(4,34)35)24(33)31(16)20-7-5-6-19(13-20)25(26,27)28/h5-13H,14-15H2,1-4H3,(H,29,32).
What are the key properties of 4-[[methoxy(methyl)amino]methyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
4-[[methoxy(methyl)amino]methyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 537.56 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methoxy(methyl)amino]methyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 90027033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).