2-[[3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

C35H26F3N3O3S — CID 3165572

About 2-[[3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[[3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 3165572) has the molecular formula C35H26F3N3O3S and a molecular weight of 625.67 g/mol. Its IUPAC name is 2-[[3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 3165572
• Molecular Formula: C35H26F3N3O3S
• Molecular Weight: 625.67 g/mol
• Exact Mass: 625.16
• IUPAC Name: 2-[[3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
• SMILES: COc1cc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccccc3C(F)(F)F)c2C#N)ccc1OCc1ccccc1
• InChI: InChI=1S/C35H26F3N3O3S/c1-43-32-18-25(16-17-31(32)44-21-23-10-4-2-5-11-23)26-19-30(24-12-6-3-7-13-24)41-34(27(26)20-39)45-22-33(42)40-29-15-9-8-14-28(29)35(36,37)38/h2-19H,21-22H2,1H3,(H,40,42)
• InChIKey: CNQNIBYYPJTLRS-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 84.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.67
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_pyr_A(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[[3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 3165572) is 2-[[3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[[3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[[3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is COc1cc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccccc3C(F)(F)F)c2C#N)ccc1OCc1ccccc1.

What is the InChIKey of 2-[[3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The InChIKey is CNQNIBYYPJTLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26F3N3O3S/c1-43-32-18-25(16-17-31(32)44-21-23-10-4-2-5-11-23)26-19-30(24-12-6-3-7-13-24)41-34(27(26)20-39)45-22-33(42)40-29-15-9-8-14-28(29)35(36,37)38/h2-19H,21-22H2,1H3,(H,40,42).

What are the key properties of 2-[[3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?

2-[[3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 625.67 g/mol, XLogP of 8.62, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3165572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).