4-[4-[[4-(5-hydroxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide

C40H40F3N5O6S2 — CID 169273101

About 4-[4-[[4-(5-hydroxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide

4-[4-[[4-(5-hydroxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide (PubChem CID 169273101) has the molecular formula C40H40F3N5O6S2 and a molecular weight of 807.92 g/mol. Its IUPAC name is 4-[4-[[4-(5-hydroxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[4-(5-hydroxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
• PubChem CID: 169273101
• Molecular Formula: C40H40F3N5O6S2
• Molecular Weight: 807.92 g/mol
• Exact Mass: 807.24
• IUPAC Name: 4-[4-[[4-(5-hydroxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
• SMILES: COc1cc(-c2cncc(O)c2)cc(OC)c1CN1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NCCSc4ccccc4)c(C(F)(F)F)c3)cc2)CC1
• InChI: InChI=1S/C40H40F3N5O6S2/c1-53-37-21-28(29-20-31(49)25-44-24-29)22-38(54-2)34(37)26-47-15-17-48(18-16-47)30-10-8-27(9-11-30)39(50)46-56(51,52)33-12-13-36(35(23-33)40(41,42)43)45-14-19-55-32-6-4-3-5-7-32/h3-13,20-25,45,49H,14-19,26H2,1-2H3,(H,46,50)
• InChIKey: BFFXKBVQFGXSMJ-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 133.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.92
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(5-hydroxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[4-(5-hydroxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide (CID 169273101) is 4-[4-[[4-(5-hydroxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[4-(5-hydroxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[4-(5-hydroxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide is COc1cc(-c2cncc(O)c2)cc(OC)c1CN1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NCCSc4ccccc4)c(C(F)(F)F)c3)cc2)CC1.

What is the InChIKey of 4-[4-[[4-(5-hydroxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?

The InChIKey is BFFXKBVQFGXSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F3N5O6S2/c1-53-37-21-28(29-20-31(49)25-44-24-29)22-38(54-2)34(37)26-47-15-17-48(18-16-47)30-10-8-27(9-11-30)39(50)46-56(51,52)33-12-13-36(35(23-33)40(41,42)43)45-14-19-55-32-6-4-3-5-7-32/h3-13,20-25,45,49H,14-19,26H2,1-2H3,(H,46,50).

What are the key properties of 4-[4-[[4-(5-hydroxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?

4-[4-[[4-(5-hydroxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide has a molecular weight of 807.92 g/mol, XLogP of 7.14, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-(5-hydroxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 169273101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).