4-fluoro-N-[(2S)-7-[(2R)-2-(4-methoxyphenyl)-1-methylcyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]benzamide

C30H39FN2O3 — CID 158160804

About 4-fluoro-N-[(2S)-7-[(2R)-2-(4-methoxyphenyl)-1-methylcyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]benzamide

4-fluoro-N-[(2S)-7-[(2R)-2-(4-methoxyphenyl)-1-methylcyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]benzamide (PubChem CID 158160804) has the molecular formula C30H39FN2O3 and a molecular weight of 494.65 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-7-[(2R)-2-(4-methoxyphenyl)-1-methylcyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[(2S)-7-[(2R)-2-(4-methoxyphenyl)-1-methylcyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]benzamide
• PubChem CID: 158160804
• Molecular Formula: C30H39FN2O3
• Molecular Weight: 494.65 g/mol
• Exact Mass: 494.29
• IUPAC Name: 4-fluoro-N-[(2S)-7-[(2R)-2-(4-methoxyphenyl)-1-methylcyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]benzamide
• SMILES: COc1ccc([C@@H]2CC2(C)CCCCC[C@H](NC(=O)c2ccc(F)cc2)C(=O)N2CCCCC2)cc1
• InChI: InChI=1S/C30H39FN2O3/c1-30(21-26(30)22-12-16-25(36-2)17-13-22)18-6-3-5-9-27(29(35)33-19-7-4-8-20-33)32-28(34)23-10-14-24(31)15-11-23/h10-17,26-27H,3-9,18-21H2,1-2H3,(H,32,34)/t26-,27-,30?/m0/s1
• InChIKey: BUTGIOXGNMTENO-WPVVHWIUSA-N
• XLogP: 6.09
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.65
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S)-7-[(2R)-2-(4-methoxyphenyl)-1-methylcyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]benzamide?

The IUPAC name of 4-fluoro-N-[(2S)-7-[(2R)-2-(4-methoxyphenyl)-1-methylcyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]benzamide (CID 158160804) is 4-fluoro-N-[(2S)-7-[(2R)-2-(4-methoxyphenyl)-1-methylcyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]benzamide.

What is the SMILES notation for 4-fluoro-N-[(2S)-7-[(2R)-2-(4-methoxyphenyl)-1-methylcyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]benzamide?

The canonical SMILES for 4-fluoro-N-[(2S)-7-[(2R)-2-(4-methoxyphenyl)-1-methylcyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]benzamide is COc1ccc([C@@H]2CC2(C)CCCCC[C@H](NC(=O)c2ccc(F)cc2)C(=O)N2CCCCC2)cc1.

What is the InChIKey of 4-fluoro-N-[(2S)-7-[(2R)-2-(4-methoxyphenyl)-1-methylcyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]benzamide?

The InChIKey is BUTGIOXGNMTENO-WPVVHWIUSA-N. The full InChI is InChI=1S/C30H39FN2O3/c1-30(21-26(30)22-12-16-25(36-2)17-13-22)18-6-3-5-9-27(29(35)33-19-7-4-8-20-33)32-28(34)23-10-14-24(31)15-11-23/h10-17,26-27H,3-9,18-21H2,1-2H3,(H,32,34)/t26-,27-,30?/m0/s1.

What are the key properties of 4-fluoro-N-[(2S)-7-[(2R)-2-(4-methoxyphenyl)-1-methylcyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]benzamide?

4-fluoro-N-[(2S)-7-[(2R)-2-(4-methoxyphenyl)-1-methylcyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]benzamide has a molecular weight of 494.65 g/mol, XLogP of 6.09, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[(2S)-7-[(2R)-2-(4-methoxyphenyl)-1-methylcyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]benzamide is sourced from PubChem (CID 158160804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).