[4-[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]-4-hydroxybutyl] benzoate

C38H41FN2O4 — CID 18335088

About [4-[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]-4-hydroxybutyl] benzoate

[4-[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]-4-hydroxybutyl] benzoate (PubChem CID 18335088) has the molecular formula C38H41FN2O4 and a molecular weight of 608.75 g/mol. Its IUPAC name is [4-[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]-4-hydroxybutyl] benzoate.

Molecular Properties

• Compound Name: [4-[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]-4-hydroxybutyl] benzoate
• PubChem CID: 18335088
• Molecular Formula: C38H41FN2O4
• Molecular Weight: 608.75 g/mol
• Exact Mass: 608.31
• IUPAC Name: [4-[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]-4-hydroxybutyl] benzoate
• SMILES: O=C(OCCCC(O)C1CN(C(=O)c2cccc3ccccc23)CC1CN1CCC(c2ccc(F)cc2)CC1)c1ccccc1
• InChI: InChI=1S/C38H41FN2O4/c39-32-17-15-27(16-18-32)28-19-21-40(22-20-28)24-31-25-41(37(43)34-13-6-11-29-8-4-5-12-33(29)34)26-35(31)36(42)14-7-23-45-38(44)30-9-2-1-3-10-30/h1-6,8-13,15-18,28,31,35-36,42H,7,14,19-26H2
• InChIKey: IMGXXYDOEUEVAX-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.75
LogP ≤ 5	6.54
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 [4-[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]-4-hydroxybutyl] benzoate?

The IUPAC name of [4-[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]-4-hydroxybutyl] benzoate (CID 18335088) is [4-[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]-4-hydroxybutyl] benzoate.

What is the SMILES notation for [4-[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]-4-hydroxybutyl] benzoate?

The canonical SMILES for [4-[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]-4-hydroxybutyl] benzoate is O=C(OCCCC(O)C1CN(C(=O)c2cccc3ccccc23)CC1CN1CCC(c2ccc(F)cc2)CC1)c1ccccc1.

What is the InChIKey of [4-[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]-4-hydroxybutyl] benzoate?

The InChIKey is IMGXXYDOEUEVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41FN2O4/c39-32-17-15-27(16-18-32)28-19-21-40(22-20-28)24-31-25-41(37(43)34-13-6-11-29-8-4-5-12-33(29)34)26-35(31)36(42)14-7-23-45-38(44)30-9-2-1-3-10-30/h1-6,8-13,15-18,28,31,35-36,42H,7,14,19-26H2.

What are the key properties of [4-[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]-4-hydroxybutyl] benzoate?

[4-[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]-4-hydroxybutyl] benzoate has a molecular weight of 608.75 g/mol, XLogP of 6.54, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-1-(naphthalene-1-carbonyl)pyrrolidin-3-yl]-4-hydroxybutyl] benzoate is sourced from PubChem (CID 18335088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).