3-[4-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-methylbenzamide

C30H24F3N3O3 — CID 88910371

About 3-[4-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-methylbenzamide

3-[4-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-methylbenzamide (PubChem CID 88910371) has the molecular formula C30H24F3N3O3 and a molecular weight of 531.53 g/mol. Its IUPAC name is 3-[4-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-[4-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-methylbenzamide
• PubChem CID: 88910371
• Molecular Formula: C30H24F3N3O3
• Molecular Weight: 531.53 g/mol
• Exact Mass: 531.18
• IUPAC Name: 3-[4-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-methylbenzamide
• SMILES: [C-]#[N+]c1c(C(F)(F)F)cc(-c2ccc(Oc3cccc(C(=O)NC)c3)cc2)n(Cc2ccc(C)cc2C)c1=O
• InChI: InChI=1S/C30H24F3N3O3/c1-18-8-9-22(19(2)14-18)17-36-26(16-25(30(31,32)33)27(34-3)29(36)38)20-10-12-23(13-11-20)39-24-7-5-6-21(15-24)28(37)35-4/h5-16H,17H2,1-2,4H3,(H,35,37)
• InChIKey: JBGNUMIXVNYPMI-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 64.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.53
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-methylbenzamide?

The IUPAC name of 3-[4-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-methylbenzamide (CID 88910371) is 3-[4-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-methylbenzamide.

What is the SMILES notation for 3-[4-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-methylbenzamide?

The canonical SMILES for 3-[4-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-methylbenzamide is [C-]#[N+]c1c(C(F)(F)F)cc(-c2ccc(Oc3cccc(C(=O)NC)c3)cc2)n(Cc2ccc(C)cc2C)c1=O.

What is the InChIKey of 3-[4-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-methylbenzamide?

The InChIKey is JBGNUMIXVNYPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N3O3/c1-18-8-9-22(19(2)14-18)17-36-26(16-25(30(31,32)33)27(34-3)29(36)38)20-10-12-23(13-11-20)39-24-7-5-6-21(15-24)28(37)35-4/h5-16H,17H2,1-2,4H3,(H,35,37).

What are the key properties of 3-[4-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-methylbenzamide?

3-[4-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-methylbenzamide has a molecular weight of 531.53 g/mol, XLogP of 6.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-methylbenzamide is sourced from PubChem (CID 88910371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).