1-[6-[2-[2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C32H23F6N3O3 — CID 54674615

About 1-[6-[2-[2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[2-[2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 54674615) has the molecular formula C32H23F6N3O3 and a molecular weight of 611.54 g/mol. Its IUPAC name is 1-[6-[2-[2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[2-[2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 54674615
• Molecular Formula: C32H23F6N3O3
• Molecular Weight: 611.54 g/mol
• Exact Mass: 611.16
• IUPAC Name: 1-[6-[2-[2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• SMILES: Cc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1CCc1ccccc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1
• InChI: InChI=1S/C32H23F6N3O3/c1-19-17-23(21-13-15-24(16-14-21)44-32(36,37)38)12-10-20(19)9-11-22-5-2-3-6-25(22)27-7-4-8-28(40-27)41-29(31(33,34)35)26(18-39-41)30(42)43/h2-8,10,12-18H,9,11H2,1H3,(H,42,43)
• InChIKey: IKLMLERUYFJYML-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.54
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[6-[2-[2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 54674615) is 1-[6-[2-[2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

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

The canonical SMILES for 1-[6-[2-[2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1CCc1ccccc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1.

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

The InChIKey is IKLMLERUYFJYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F6N3O3/c1-19-17-23(21-13-15-24(16-14-21)44-32(36,37)38)12-10-20(19)9-11-22-5-2-3-6-25(22)27-7-4-8-28(40-27)41-29(31(33,34)35)26(18-39-41)30(42)43/h2-8,10,12-18H,9,11H2,1H3,(H,42,43).

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

1-[6-[2-[2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 611.54 g/mol, XLogP of 8.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-[2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 54674615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).