3-[3-(trifluoromethyl)phenyl]prop-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate

C29H31F3N2O5 — CID 145200679

About 3-[3-(trifluoromethyl)phenyl]prop-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate

3-[3-(trifluoromethyl)phenyl]prop-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate (PubChem CID 145200679) has the molecular formula C29H31F3N2O5 and a molecular weight of 544.57 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]prop-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate.

Molecular Properties

• Compound Name: 3-[3-(trifluoromethyl)phenyl]prop-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate
• PubChem CID: 145200679
• Molecular Formula: C29H31F3N2O5
• Molecular Weight: 544.57 g/mol
• Exact Mass: 544.22
• IUPAC Name: 3-[3-(trifluoromethyl)phenyl]prop-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate
• SMILES: C=C(Cc1cccc(C(F)(F)F)c1)O/C(=N\C)c1c(O)c(-c2c(OC)cccc2OC)c(CCCC)[nH]c1=O
• InChI: InChI=1S/C29H31F3N2O5/c1-6-7-12-20-23(24-21(37-4)13-9-14-22(24)38-5)26(35)25(27(36)34-20)28(33-3)39-17(2)15-18-10-8-11-19(16-18)29(30,31)32/h8-11,13-14,16H,2,6-7,12,15H2,1,3-5H3,(H2,34,35,36)/b33-28-
• InChIKey: NKVRMCCYJLUNSI-MDVFONAFSA-N
• XLogP: 6.28
• TPSA: 93.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.57
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]prop-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate?

The IUPAC name of 3-[3-(trifluoromethyl)phenyl]prop-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate (CID 145200679) is 3-[3-(trifluoromethyl)phenyl]prop-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate.

What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]prop-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate?

The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]prop-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate is C=C(Cc1cccc(C(F)(F)F)c1)O/C(=N\C)c1c(O)c(-c2c(OC)cccc2OC)c(CCCC)[nH]c1=O.

What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]prop-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate?

The InChIKey is NKVRMCCYJLUNSI-MDVFONAFSA-N. The full InChI is InChI=1S/C29H31F3N2O5/c1-6-7-12-20-23(24-21(37-4)13-9-14-22(24)38-5)26(35)25(27(36)34-20)28(33-3)39-17(2)15-18-10-8-11-19(16-18)29(30,31)32/h8-11,13-14,16H,2,6-7,12,15H2,1,3-5H3,(H2,34,35,36)/b33-28-.

What are the key properties of 3-[3-(trifluoromethyl)phenyl]prop-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate?

3-[3-(trifluoromethyl)phenyl]prop-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate has a molecular weight of 544.57 g/mol, XLogP of 6.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(trifluoromethyl)phenyl]prop-1-en-2-yl 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-N-methyl-2-oxo-1H-pyridine-3-carboximidate is sourced from PubChem (CID 145200679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).