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

C29H37FN2O3 — CID 158741301

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

4-fluoro-N-[(2S)-7-[(2R)-2-(4-methoxyphenyl)cyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]benzamide (PubChem CID 158741301) has the molecular formula C29H37FN2O3 and a molecular weight of 480.62 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-7-[(2R)-2-(4-methoxyphenyl)cyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[(2S)-7-[(2R)-2-(4-methoxyphenyl)cyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]benzamide
• PubChem CID: 158741301
• Molecular Formula: C29H37FN2O3
• Molecular Weight: 480.62 g/mol
• Exact Mass: 480.28
• IUPAC Name: 4-fluoro-N-[(2S)-7-[(2R)-2-(4-methoxyphenyl)cyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]benzamide
• SMILES: COc1ccc([C@@H]2CC2CCCCC[C@H](NC(=O)c2ccc(F)cc2)C(=O)N2CCCCC2)cc1
• InChI: InChI=1S/C29H37FN2O3/c1-35-25-16-12-21(13-17-25)26-20-23(26)8-4-2-5-9-27(29(34)32-18-6-3-7-19-32)31-28(33)22-10-14-24(30)15-11-22/h10-17,23,26-27H,2-9,18-20H2,1H3,(H,31,33)/t23?,26-,27-/m0/s1
• InChIKey: NOQIJWMCMRMPGE-ZROWWJAZSA-N
• XLogP: 5.70
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.62
LogP ≤ 5	5.70
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)cyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]benzamide?

The IUPAC name of 4-fluoro-N-[(2S)-7-[(2R)-2-(4-methoxyphenyl)cyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]benzamide (CID 158741301) is 4-fluoro-N-[(2S)-7-[(2R)-2-(4-methoxyphenyl)cyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]benzamide.

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

The canonical SMILES for 4-fluoro-N-[(2S)-7-[(2R)-2-(4-methoxyphenyl)cyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]benzamide is COc1ccc([C@@H]2CC2CCCCC[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)cyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]benzamide?

The InChIKey is NOQIJWMCMRMPGE-ZROWWJAZSA-N. The full InChI is InChI=1S/C29H37FN2O3/c1-35-25-16-12-21(13-17-25)26-20-23(26)8-4-2-5-9-27(29(34)32-18-6-3-7-19-32)31-28(33)22-10-14-24(30)15-11-22/h10-17,23,26-27H,2-9,18-20H2,1H3,(H,31,33)/t23?,26-,27-/m0/s1.

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

4-fluoro-N-[(2S)-7-[(2R)-2-(4-methoxyphenyl)cyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]benzamide has a molecular weight of 480.62 g/mol, XLogP of 5.70, 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)cyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]benzamide is sourced from PubChem (CID 158741301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).