1-[6-[3-methyl-2-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C31H28F6N4O3 — CID 46897328

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

1-[6-[3-methyl-2-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 46897328) has the molecular formula C31H28F6N4O3 and a molecular weight of 618.58 g/mol. Its IUPAC name is 1-[6-[3-methyl-2-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[3-methyl-2-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 46897328
• Molecular Formula: C31H28F6N4O3
• Molecular Weight: 618.58 g/mol
• Exact Mass: 618.21
• IUPAC Name: 1-[6-[3-methyl-2-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• SMILES: Cc1cccc(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1OCc1ccc(C2CCN(CC(F)(F)F)CC2)cc1
• InChI: InChI=1S/C31H28F6N4O3/c1-19-4-2-5-23(25-6-3-7-26(39-25)41-28(31(35,36)37)24(16-38-41)29(42)43)27(19)44-17-20-8-10-21(11-9-20)22-12-14-40(15-13-22)18-30(32,33)34/h2-11,16,22H,12-15,17-18H2,1H3,(H,42,43)
• InChIKey: OPPUOXFNGLCNLT-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.58
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[6-[3-methyl-2-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 46897328) is 1-[6-[3-methyl-2-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

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

The canonical SMILES for 1-[6-[3-methyl-2-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1cccc(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1OCc1ccc(C2CCN(CC(F)(F)F)CC2)cc1.

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

The InChIKey is OPPUOXFNGLCNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F6N4O3/c1-19-4-2-5-23(25-6-3-7-26(39-25)41-28(31(35,36)37)24(16-38-41)29(42)43)27(19)44-17-20-8-10-21(11-9-20)22-12-14-40(15-13-22)18-30(32,33)34/h2-11,16,22H,12-15,17-18H2,1H3,(H,42,43).

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

1-[6-[3-methyl-2-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 618.58 g/mol, XLogP of 7.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[3-methyl-2-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 46897328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).