N-benzyl-3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzamide

C36H28F3N3O3 — CID 11570766

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

N-benzyl-3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzamide (PubChem CID 11570766) has the molecular formula C36H28F3N3O3 and a molecular weight of 607.63 g/mol. Its IUPAC name is N-benzyl-3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzamide.

Molecular Properties

• Compound Name: N-benzyl-3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzamide
• PubChem CID: 11570766
• Molecular Formula: C36H28F3N3O3
• Molecular Weight: 607.63 g/mol
• Exact Mass: 607.21
• IUPAC Name: N-benzyl-3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzamide
• SMILES: Cc1ccc(Cn2c(-c3ccc(Oc4cccc(C(=O)NCc5ccccc5)c4)cc3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1
• InChI: InChI=1S/C36H28F3N3O3/c1-23-11-12-28(24(2)17-23)22-42-33(19-32(36(37,38)39)31(20-40)35(42)44)26-13-15-29(16-14-26)45-30-10-6-9-27(18-30)34(43)41-21-25-7-4-3-5-8-25/h3-19H,21-22H2,1-2H3,(H,41,43)
• InChIKey: UXMZIGQMGVBELN-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 84.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.63
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-benzyl-3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzamide (CID 11570766) is N-benzyl-3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzamide.

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

The canonical SMILES for N-benzyl-3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzamide is Cc1ccc(Cn2c(-c3ccc(Oc4cccc(C(=O)NCc5ccccc5)c4)cc3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1.

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

The InChIKey is UXMZIGQMGVBELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28F3N3O3/c1-23-11-12-28(24(2)17-23)22-42-33(19-32(36(37,38)39)31(20-40)35(42)44)26-13-15-29(16-14-26)45-30-10-6-9-27(18-30)34(43)41-21-25-7-4-3-5-8-25/h3-19H,21-22H2,1-2H3,(H,41,43).

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

N-benzyl-3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzamide has a molecular weight of 607.63 g/mol, XLogP of 7.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzamide is sourced from PubChem (CID 11570766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).