2-[4-fluoro-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]-2-phenylacetic acid

C26H32FN3O3 — CID 161168542

About 2-[4-fluoro-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]-2-phenylacetic acid

2-[4-fluoro-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]-2-phenylacetic acid (PubChem CID 161168542) has the molecular formula C26H32FN3O3 and a molecular weight of 453.56 g/mol. Its IUPAC name is 2-[4-fluoro-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-[4-fluoro-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]-2-phenylacetic acid
• PubChem CID: 161168542
• Molecular Formula: C26H32FN3O3
• Molecular Weight: 453.56 g/mol
• Exact Mass: 453.24
• IUPAC Name: 2-[4-fluoro-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]-2-phenylacetic acid
• SMILES: O=C(O)C(c1ccccc1)N1CCC(F)(C(=O)CCCCc2ccc3c(n2)NCCC3)CC1
• InChI: InChI=1S/C26H32FN3O3/c27-26(14-17-30(18-15-26)23(25(32)33)19-7-2-1-3-8-19)22(31)11-5-4-10-21-13-12-20-9-6-16-28-24(20)29-21/h1-3,7-8,12-13,23H,4-6,9-11,14-18H2,(H,28,29)(H,32,33)
• InChIKey: UQWLALCWUDPHEX-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.56
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
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 2-[4-fluoro-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]-2-phenylacetic acid?

The IUPAC name of 2-[4-fluoro-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]-2-phenylacetic acid (CID 161168542) is 2-[4-fluoro-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]-2-phenylacetic acid.

What is the SMILES notation for 2-[4-fluoro-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]-2-phenylacetic acid?

The canonical SMILES for 2-[4-fluoro-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]-2-phenylacetic acid is O=C(O)C(c1ccccc1)N1CCC(F)(C(=O)CCCCc2ccc3c(n2)NCCC3)CC1.

What is the InChIKey of 2-[4-fluoro-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]-2-phenylacetic acid?

The InChIKey is UQWLALCWUDPHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O3/c27-26(14-17-30(18-15-26)23(25(32)33)19-7-2-1-3-8-19)22(31)11-5-4-10-21-13-12-20-9-6-16-28-24(20)29-21/h1-3,7-8,12-13,23H,4-6,9-11,14-18H2,(H,28,29)(H,32,33).

What are the key properties of 2-[4-fluoro-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]-2-phenylacetic acid?

2-[4-fluoro-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]-2-phenylacetic acid has a molecular weight of 453.56 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-fluoro-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]-2-phenylacetic acid is sourced from PubChem (CID 161168542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).