[1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxo-3-pyridinyl] N-benzyl-N-tert-butylcarbamate

C39H50FN3O5 — CID 175292027

About [1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxo-3-pyridinyl] N-benzyl-N-tert-butylcarbamate

[1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxo-3-pyridinyl] N-benzyl-N-tert-butylcarbamate (PubChem CID 175292027) has the molecular formula C39H50FN3O5 and a molecular weight of 659.84 g/mol. Its IUPAC name is [1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxo-3-pyridinyl] N-benzyl-N-tert-butylcarbamate.

Molecular Properties

• Compound Name: [1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxo-3-pyridinyl] N-benzyl-N-tert-butylcarbamate
• PubChem CID: 175292027
• Molecular Formula: C39H50FN3O5
• Molecular Weight: 659.84 g/mol
• Exact Mass: 659.37
• IUPAC Name: [1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxo-3-pyridinyl] N-benzyl-N-tert-butylcarbamate
• SMILES: C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(OC(=O)N(Cc3ccccc3)C(C)(C)C)c(-c3ccccc3F)cc2=O)CC1
• InChI: InChI=1S/C39H50FN3O5/c1-28(23-29-13-7-5-8-14-29)36(45)41-21-19-39(47,20-22-41)27-42-26-34(32(24-35(42)44)31-17-11-12-18-33(31)40)48-37(46)43(38(2,3)4)25-30-15-9-6-10-16-30/h6,9-12,15-18,24,26,28-29,47H,5,7-8,13-14,19-23,25,27H2,1-4H3/t28-/m1/s1
• InChIKey: OOZNHKMFRDBCOK-MUUNZHRXSA-N
• XLogP: 7.41
• TPSA: 92.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.84
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxo-3-pyridinyl] N-benzyl-N-tert-butylcarbamate?

The IUPAC name of [1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxo-3-pyridinyl] N-benzyl-N-tert-butylcarbamate (CID 175292027) is [1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxo-3-pyridinyl] N-benzyl-N-tert-butylcarbamate.

What is the SMILES notation for [1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxo-3-pyridinyl] N-benzyl-N-tert-butylcarbamate?

The canonical SMILES for [1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxo-3-pyridinyl] N-benzyl-N-tert-butylcarbamate is C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(OC(=O)N(Cc3ccccc3)C(C)(C)C)c(-c3ccccc3F)cc2=O)CC1.

What is the InChIKey of [1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxo-3-pyridinyl] N-benzyl-N-tert-butylcarbamate?

The InChIKey is OOZNHKMFRDBCOK-MUUNZHRXSA-N. The full InChI is InChI=1S/C39H50FN3O5/c1-28(23-29-13-7-5-8-14-29)36(45)41-21-19-39(47,20-22-41)27-42-26-34(32(24-35(42)44)31-17-11-12-18-33(31)40)48-37(46)43(38(2,3)4)25-30-15-9-6-10-16-30/h6,9-12,15-18,24,26,28-29,47H,5,7-8,13-14,19-23,25,27H2,1-4H3/t28-/m1/s1.

What are the key properties of [1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxo-3-pyridinyl] N-benzyl-N-tert-butylcarbamate?

[1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxo-3-pyridinyl] N-benzyl-N-tert-butylcarbamate has a molecular weight of 659.84 g/mol, XLogP of 7.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxo-3-pyridinyl] N-benzyl-N-tert-butylcarbamate is sourced from PubChem (CID 175292027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).