4-[5-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid

C34H26F9N3O4S — CID 123496662

About 4-[5-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid

4-[5-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid (PubChem CID 123496662) has the molecular formula C34H26F9N3O4S and a molecular weight of 743.65 g/mol. Its IUPAC name is 4-[5-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid.

Molecular Properties

• Compound Name: 4-[5-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid
• PubChem CID: 123496662
• Molecular Formula: C34H26F9N3O4S
• Molecular Weight: 743.65 g/mol
• Exact Mass: 743.15
• IUPAC Name: 4-[5-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid
• SMILES: COc1ncc(-c2c(C)cc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)nc1CN1C(=O)SC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C
• InChI: InChI=1S/C34H26F9N3O4S/c1-15-7-19(30(47)48)8-16(2)27(15)20-11-24(29(50-4)44-13-20)23-5-6-26(34(41,42)43)45-25(23)14-46-17(3)28(51-31(46)49)18-9-21(32(35,36)37)12-22(10-18)33(38,39)40/h5-13,17,28H,14H2,1-4H3,(H,47,48)
• InChIKey: BSDIKYYJEITDAI-UHFFFAOYSA-N
• XLogP: 9.99
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.65
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid?

The IUPAC name of 4-[5-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid (CID 123496662) is 4-[5-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid.

What is the SMILES notation for 4-[5-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid?

The canonical SMILES for 4-[5-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid is COc1ncc(-c2c(C)cc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)nc1CN1C(=O)SC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C.

What is the InChIKey of 4-[5-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid?

The InChIKey is BSDIKYYJEITDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F9N3O4S/c1-15-7-19(30(47)48)8-16(2)27(15)20-11-24(29(50-4)44-13-20)23-5-6-26(34(41,42)43)45-25(23)14-46-17(3)28(51-31(46)49)18-9-21(32(35,36)37)12-22(10-18)33(38,39)40/h5-13,17,28H,14H2,1-4H3,(H,47,48).

What are the key properties of 4-[5-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid?

4-[5-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid has a molecular weight of 743.65 g/mol, XLogP of 9.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 123496662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).