1-[2-[[3,5-diethoxy-4-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid

C31H43F5N4O5 — CID 118897787

About 1-[2-[[3,5-diethoxy-4-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid

1-[2-[[3,5-diethoxy-4-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 118897787) has the molecular formula C31H43F5N4O5 and a molecular weight of 646.70 g/mol. Its IUPAC name is 1-[2-[[3,5-diethoxy-4-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[3,5-diethoxy-4-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
• PubChem CID: 118897787
• Molecular Formula: C31H43F5N4O5
• Molecular Weight: 646.70 g/mol
• Exact Mass: 646.32
• IUPAC Name: 1-[2-[[3,5-diethoxy-4-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
• SMILES: CCOc1cc(CN2CC3(CC(N4CCC(C)(C(=O)O)CC4)=NO3)C2)cc(OCC)c1C1CCN(CC(F)(F)C(F)(F)F)CC1
• InChI: InChI=1S/C31H43F5N4O5/c1-4-43-23-14-21(15-24(44-5-2)26(23)22-6-10-38(11-7-22)20-30(32,33)31(34,35)36)17-39-18-29(19-39)16-25(37-45-29)40-12-8-28(3,9-13-40)27(41)42/h14-15,22H,4-13,16-20H2,1-3H3,(H,41,42)
• InChIKey: BRDOWOMXQMGRLX-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 87.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.70
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3,5-diethoxy-4-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[[3,5-diethoxy-4-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid (CID 118897787) is 1-[2-[[3,5-diethoxy-4-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[[3,5-diethoxy-4-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[[3,5-diethoxy-4-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid is CCOc1cc(CN2CC3(CC(N4CCC(C)(C(=O)O)CC4)=NO3)C2)cc(OCC)c1C1CCN(CC(F)(F)C(F)(F)F)CC1.

What is the InChIKey of 1-[2-[[3,5-diethoxy-4-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid?

The InChIKey is BRDOWOMXQMGRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43F5N4O5/c1-4-43-23-14-21(15-24(44-5-2)26(23)22-6-10-38(11-7-22)20-30(32,33)31(34,35)36)17-39-18-29(19-39)16-25(37-45-29)40-12-8-28(3,9-13-40)27(41)42/h14-15,22H,4-13,16-20H2,1-3H3,(H,41,42).

What are the key properties of 1-[2-[[3,5-diethoxy-4-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid?

1-[2-[[3,5-diethoxy-4-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 646.70 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[3,5-diethoxy-4-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 118897787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).