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

C31H27F7N4O3 — CID 46897233

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

1-[6-[4-fluoro-2-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 46897233) has the molecular formula C31H27F7N4O3 and a molecular weight of 636.57 g/mol. Its IUPAC name is 1-[6-[4-fluoro-2-[[2-methyl-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-[4-fluoro-2-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 46897233
• Molecular Formula: C31H27F7N4O3
• Molecular Weight: 636.57 g/mol
• Exact Mass: 636.20
• IUPAC Name: 1-[6-[4-fluoro-2-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• SMILES: Cc1cc(C2CCN(CC(F)(F)F)CC2)ccc1COc1cc(F)ccc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1
• InChI: InChI=1S/C31H27F7N4O3/c1-18-13-20(19-9-11-41(12-10-19)17-30(33,34)35)5-6-21(18)16-45-26-14-22(32)7-8-23(26)25-3-2-4-27(40-25)42-28(31(36,37)38)24(15-39-42)29(43)44/h2-8,13-15,19H,9-12,16-17H2,1H3,(H,43,44)
• InChIKey: XSDBHCMZLJBCCS-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.57
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-fluoro-2-[[2-methyl-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-[4-fluoro-2-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 46897233) is 1-[6-[4-fluoro-2-[[2-methyl-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-[4-fluoro-2-[[2-methyl-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-[4-fluoro-2-[[2-methyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1cc(C2CCN(CC(F)(F)F)CC2)ccc1COc1cc(F)ccc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1.

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

The InChIKey is XSDBHCMZLJBCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F7N4O3/c1-18-13-20(19-9-11-41(12-10-19)17-30(33,34)35)5-6-21(18)16-45-26-14-22(32)7-8-23(26)25-3-2-4-27(40-25)42-28(31(36,37)38)24(15-39-42)29(43)44/h2-8,13-15,19H,9-12,16-17H2,1H3,(H,43,44).

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

1-[6-[4-fluoro-2-[[2-methyl-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 636.57 g/mol, XLogP of 7.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-fluoro-2-[[2-methyl-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 46897233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).