[1-[9-[(5-fluoro-2-hydroxybenzoyl)-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C35H44FN3O4 — CID 44610665

About [1-[9-[(5-fluoro-2-hydroxybenzoyl)-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[9-[(5-fluoro-2-hydroxybenzoyl)-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 44610665) has the molecular formula C35H44FN3O4 and a molecular weight of 589.75 g/mol. Its IUPAC name is [1-[9-[(5-fluoro-2-hydroxybenzoyl)-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[9-[(5-fluoro-2-hydroxybenzoyl)-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 44610665
• Molecular Formula: C35H44FN3O4
• Molecular Weight: 589.75 g/mol
• Exact Mass: 589.33
• IUPAC Name: [1-[9-[(5-fluoro-2-hydroxybenzoyl)-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: CN(CCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1cc(F)ccc1O
• InChI: InChI=1S/C35H44FN3O4/c1-38(34(41)31-26-28(36)18-19-33(31)40)22-12-5-3-2-4-6-13-23-39-24-20-29(21-25-39)43-35(42)37-32-17-11-10-16-30(32)27-14-8-7-9-15-27/h7-11,14-19,26,29,40H,2-6,12-13,20-25H2,1H3,(H,37,42)
• InChIKey: IFLVPYVAWHPYSF-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.75
LogP ≤ 5	7.71
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 [1-[9-[(5-fluoro-2-hydroxybenzoyl)-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[9-[(5-fluoro-2-hydroxybenzoyl)-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 44610665) is [1-[9-[(5-fluoro-2-hydroxybenzoyl)-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[9-[(5-fluoro-2-hydroxybenzoyl)-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[9-[(5-fluoro-2-hydroxybenzoyl)-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CN(CCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1cc(F)ccc1O.

What is the InChIKey of [1-[9-[(5-fluoro-2-hydroxybenzoyl)-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is IFLVPYVAWHPYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44FN3O4/c1-38(34(41)31-26-28(36)18-19-33(31)40)22-12-5-3-2-4-6-13-23-39-24-20-29(21-25-39)43-35(42)37-32-17-11-10-16-30(32)27-14-8-7-9-15-27/h7-11,14-19,26,29,40H,2-6,12-13,20-25H2,1H3,(H,37,42).

What are the key properties of [1-[9-[(5-fluoro-2-hydroxybenzoyl)-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[9-[(5-fluoro-2-hydroxybenzoyl)-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 589.75 g/mol, XLogP of 7.71, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[9-[(5-fluoro-2-hydroxybenzoyl)-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 44610665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).