1-[6-[2-[[2-methyl-4-(4-methylphenyl)phenyl]methoxy]-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C31H22F6N4O3 — CID 58270182

About 1-[6-[2-[[2-methyl-4-(4-methylphenyl)phenyl]methoxy]-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[2-[[2-methyl-4-(4-methylphenyl)phenyl]methoxy]-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 58270182) has the molecular formula C31H22F6N4O3 and a molecular weight of 612.53 g/mol. Its IUPAC name is 1-[6-[2-[[2-methyl-4-(4-methylphenyl)phenyl]methoxy]-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[2-[[2-methyl-4-(4-methylphenyl)phenyl]methoxy]-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 58270182
• Molecular Formula: C31H22F6N4O3
• Molecular Weight: 612.53 g/mol
• Exact Mass: 612.16
• IUPAC Name: 1-[6-[2-[[2-methyl-4-(4-methylphenyl)phenyl]methoxy]-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• SMILES: Cc1ccc(-c2ccc(COc3ncc(C(F)(F)F)cc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c(C)c2)cc1
• InChI: InChI=1S/C31H22F6N4O3/c1-17-6-8-19(9-7-17)20-10-11-21(18(2)12-20)16-44-28-23(13-22(14-38-28)30(32,33)34)25-4-3-5-26(40-25)41-27(31(35,36)37)24(15-39-41)29(42)43/h3-15H,16H2,1-2H3,(H,42,43)
• InChIKey: BLVBKDUJPPMEDJ-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 90.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.53
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[2-methyl-4-(4-methylphenyl)phenyl]methoxy]-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The IUPAC name of 1-[6-[2-[[2-methyl-4-(4-methylphenyl)phenyl]methoxy]-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 58270182) is 1-[6-[2-[[2-methyl-4-(4-methylphenyl)phenyl]methoxy]-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[6-[2-[[2-methyl-4-(4-methylphenyl)phenyl]methoxy]-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[6-[2-[[2-methyl-4-(4-methylphenyl)phenyl]methoxy]-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1ccc(-c2ccc(COc3ncc(C(F)(F)F)cc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c(C)c2)cc1.

What is the InChIKey of 1-[6-[2-[[2-methyl-4-(4-methylphenyl)phenyl]methoxy]-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The InChIKey is BLVBKDUJPPMEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F6N4O3/c1-17-6-8-19(9-7-17)20-10-11-21(18(2)12-20)16-44-28-23(13-22(14-38-28)30(32,33)34)25-4-3-5-26(40-25)41-27(31(35,36)37)24(15-39-41)29(42)43/h3-15H,16H2,1-2H3,(H,42,43).

What are the key properties of 1-[6-[2-[[2-methyl-4-(4-methylphenyl)phenyl]methoxy]-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

1-[6-[2-[[2-methyl-4-(4-methylphenyl)phenyl]methoxy]-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 612.53 g/mol, XLogP of 7.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-[[2-methyl-4-(4-methylphenyl)phenyl]methoxy]-5-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 58270182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).