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

C37H30F3N3O3 — CID 11621475

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

3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 11621475) has the molecular formula C37H30F3N3O3 and a molecular weight of 621.66 g/mol. Its IUPAC name is 3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

• Compound Name: 3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-[(1S)-1-phenylethyl]benzamide
• PubChem CID: 11621475
• Molecular Formula: C37H30F3N3O3
• Molecular Weight: 621.66 g/mol
• Exact Mass: 621.22
• IUPAC Name: 3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-[(1S)-1-phenylethyl]benzamide
• SMILES: Cc1ccc(Cn2c(-c3ccc(Oc4cccc(C(=O)N[C@@H](C)c5ccccc5)c4)cc3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1
• InChI: InChI=1S/C37H30F3N3O3/c1-23-12-13-29(24(2)18-23)22-43-34(20-33(37(38,39)40)32(21-41)36(43)45)27-14-16-30(17-15-27)46-31-11-7-10-28(19-31)35(44)42-25(3)26-8-5-4-6-9-26/h4-20,25H,22H2,1-3H3,(H,42,44)/t25-/m0/s1
• InChIKey: LWCOTPMBZGVTBB-VWLOTQADSA-N
• XLogP: 8.35
• TPSA: 84.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.66
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-[(1S)-1-phenylethyl]benzamide (CID 11621475) is 3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-[(1S)-1-phenylethyl]benzamide.

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

The canonical SMILES for 3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-[(1S)-1-phenylethyl]benzamide is Cc1ccc(Cn2c(-c3ccc(Oc4cccc(C(=O)N[C@@H](C)c5ccccc5)c4)cc3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1.

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

The InChIKey is LWCOTPMBZGVTBB-VWLOTQADSA-N. The full InChI is InChI=1S/C37H30F3N3O3/c1-23-12-13-29(24(2)18-23)22-43-34(20-33(37(38,39)40)32(21-41)36(43)45)27-14-16-30(17-15-27)46-31-11-7-10-28(19-31)35(44)42-25(3)26-8-5-4-6-9-26/h4-20,25H,22H2,1-3H3,(H,42,44)/t25-/m0/s1.

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

3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 621.66 g/mol, XLogP of 8.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 11621475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).