1-[3-[4-(cyclopropylmethoxy)phenyl]-6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylic acid

C25H30F3N3O3 — CID 168974829

About 1-[3-[4-(cyclopropylmethoxy)phenyl]-6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylic acid

1-[3-[4-(cyclopropylmethoxy)phenyl]-6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 168974829) has the molecular formula C25H30F3N3O3 and a molecular weight of 477.53 g/mol. Its IUPAC name is 1-[3-[4-(cyclopropylmethoxy)phenyl]-6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[4-(cyclopropylmethoxy)phenyl]-6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 168974829
• Molecular Formula: C25H30F3N3O3
• Molecular Weight: 477.53 g/mol
• Exact Mass: 477.22
• IUPAC Name: 1-[3-[4-(cyclopropylmethoxy)phenyl]-6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylic acid
• SMILES: O=C(O)C1CCN(c2nc(CCCCC(F)(F)F)cnc2-c2ccc(OCC3CC3)cc2)CC1
• InChI: InChI=1S/C25H30F3N3O3/c26-25(27,28)12-2-1-3-20-15-29-22(18-6-8-21(9-7-18)34-16-17-4-5-17)23(30-20)31-13-10-19(11-14-31)24(32)33/h6-9,15,17,19H,1-5,10-14,16H2,(H,32,33)
• InChIKey: BZVAHSUIWKYQQY-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.53
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(cyclopropylmethoxy)phenyl]-6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[3-[4-(cyclopropylmethoxy)phenyl]-6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylic acid (CID 168974829) is 1-[3-[4-(cyclopropylmethoxy)phenyl]-6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[3-[4-(cyclopropylmethoxy)phenyl]-6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[3-[4-(cyclopropylmethoxy)phenyl]-6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2nc(CCCCC(F)(F)F)cnc2-c2ccc(OCC3CC3)cc2)CC1.

What is the InChIKey of 1-[3-[4-(cyclopropylmethoxy)phenyl]-6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylic acid?

The InChIKey is BZVAHSUIWKYQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O3/c26-25(27,28)12-2-1-3-20-15-29-22(18-6-8-21(9-7-18)34-16-17-4-5-17)23(30-20)31-13-10-19(11-14-31)24(32)33/h6-9,15,17,19H,1-5,10-14,16H2,(H,32,33).

What are the key properties of 1-[3-[4-(cyclopropylmethoxy)phenyl]-6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylic acid?

1-[3-[4-(cyclopropylmethoxy)phenyl]-6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 477.53 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(cyclopropylmethoxy)phenyl]-6-(5,5,5-trifluoropentyl)pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 168974829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).