1-[3-[4-(trifluoromethoxy)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid

C20H19F6N3O3 — CID 168974937

About 1-[3-[4-(trifluoromethoxy)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid

1-[3-[4-(trifluoromethoxy)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 168974937) has the molecular formula C20H19F6N3O3 and a molecular weight of 463.38 g/mol. Its IUPAC name is 1-[3-[4-(trifluoromethoxy)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[4-(trifluoromethoxy)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 168974937
• Molecular Formula: C20H19F6N3O3
• Molecular Weight: 463.38 g/mol
• Exact Mass: 463.13
• IUPAC Name: 1-[3-[4-(trifluoromethoxy)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
• SMILES: O=C(O)C1CCN(c2nc(CCC(F)(F)F)cnc2-c2ccc(OC(F)(F)F)cc2)CC1
• InChI: InChI=1S/C20H19F6N3O3/c21-19(22,23)8-5-14-11-27-16(12-1-3-15(4-2-12)32-20(24,25)26)17(28-14)29-9-6-13(7-10-29)18(30)31/h1-4,11,13H,5-10H2,(H,30,31)
• InChIKey: CVLMYUJUXPCRGK-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.38
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(trifluoromethoxy)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[3-[4-(trifluoromethoxy)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid (CID 168974937) is 1-[3-[4-(trifluoromethoxy)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[3-[4-(trifluoromethoxy)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[3-[4-(trifluoromethoxy)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2nc(CCC(F)(F)F)cnc2-c2ccc(OC(F)(F)F)cc2)CC1.

What is the InChIKey of 1-[3-[4-(trifluoromethoxy)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid?

The InChIKey is CVLMYUJUXPCRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6N3O3/c21-19(22,23)8-5-14-11-27-16(12-1-3-15(4-2-12)32-20(24,25)26)17(28-14)29-9-6-13(7-10-29)18(30)31/h1-4,11,13H,5-10H2,(H,30,31).

What are the key properties of 1-[3-[4-(trifluoromethoxy)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid?

1-[3-[4-(trifluoromethoxy)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 463.38 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(trifluoromethoxy)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 168974937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).