N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-(oxan-4-ylamino)-5-[2-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]benzamide

C31H33F3N4O4 — CID 177372449

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-(oxan-4-ylamino)-5-[2-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]benzamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-(oxan-4-ylamino)-5-[2-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]benzamide (PubChem CID 177372449) has the molecular formula C31H33F3N4O4 and a molecular weight of 582.62 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-(oxan-4-ylamino)-5-[2-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-(oxan-4-ylamino)-5-[2-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 177372449
• Molecular Formula: C31H33F3N4O4
• Molecular Weight: 582.62 g/mol
• Exact Mass: 582.25
• IUPAC Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-(oxan-4-ylamino)-5-[2-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]benzamide
• SMILES: C=CC(=O)Nc1cc(C(F)(F)F)ccc1-c1cc(NC2CCOCC2)c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1
• InChI: InChI=1S/C31H33F3N4O4/c1-5-28(39)38-27-15-21(31(32,33)34)6-7-23(27)20-13-24(19(4)26(14-20)37-22-8-10-42-11-9-22)29(40)35-16-25-17(2)12-18(3)36-30(25)41/h5-7,12-15,22,37H,1,8-11,16H2,2-4H3,(H,35,40)(H,36,41)(H,38,39)
• InChIKey: MGGPEICFYAGHKB-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 112.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.62
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-(oxan-4-ylamino)-5-[2-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-(oxan-4-ylamino)-5-[2-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]benzamide (CID 177372449) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-(oxan-4-ylamino)-5-[2-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-(oxan-4-ylamino)-5-[2-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-(oxan-4-ylamino)-5-[2-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]benzamide is C=CC(=O)Nc1cc(C(F)(F)F)ccc1-c1cc(NC2CCOCC2)c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1.

What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-(oxan-4-ylamino)-5-[2-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]benzamide?

The InChIKey is MGGPEICFYAGHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4O4/c1-5-28(39)38-27-15-21(31(32,33)34)6-7-23(27)20-13-24(19(4)26(14-20)37-22-8-10-42-11-9-22)29(40)35-16-25-17(2)12-18(3)36-30(25)41/h5-7,12-15,22,37H,1,8-11,16H2,2-4H3,(H,35,40)(H,36,41)(H,38,39).

What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-(oxan-4-ylamino)-5-[2-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]benzamide?

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-(oxan-4-ylamino)-5-[2-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 582.62 g/mol, XLogP of 5.63, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-(oxan-4-ylamino)-5-[2-(prop-2-enoylamino)-4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 177372449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).