N-[(2S)-3-[2-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]ethoxy]-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-phenylbenzamide

C32H36FN3O3 — CID 129124917

About N-[(2S)-3-[2-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]ethoxy]-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-phenylbenzamide

N-[(2S)-3-[2-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]ethoxy]-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-phenylbenzamide (PubChem CID 129124917) has the molecular formula C32H36FN3O3 and a molecular weight of 529.66 g/mol. Its IUPAC name is N-[(2S)-3-[2-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]ethoxy]-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[2-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]ethoxy]-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-phenylbenzamide
• PubChem CID: 129124917
• Molecular Formula: C32H36FN3O3
• Molecular Weight: 529.66 g/mol
• Exact Mass: 529.27
• IUPAC Name: N-[(2S)-3-[2-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]ethoxy]-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-phenylbenzamide
• SMILES: O=C(N[C@@H](COCCNC1C[C@H]1c1ccc(F)cc1)C(=O)N1CCCCC1)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C32H36FN3O3/c33-27-15-13-25(14-16-27)28-21-29(28)34-17-20-39-22-30(32(38)36-18-5-2-6-19-36)35-31(37)26-11-9-24(10-12-26)23-7-3-1-4-8-23/h1,3-4,7-16,28-30,34H,2,5-6,17-22H2,(H,35,37)/t28-,29?,30-/m0/s1
• InChIKey: IHIGNISVMBCPQS-ZLZIOLORSA-N
• XLogP: 4.77
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.66
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[2-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]ethoxy]-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-phenylbenzamide?

The IUPAC name of N-[(2S)-3-[2-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]ethoxy]-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-phenylbenzamide (CID 129124917) is N-[(2S)-3-[2-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]ethoxy]-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-phenylbenzamide.

What is the SMILES notation for N-[(2S)-3-[2-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]ethoxy]-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-phenylbenzamide?

The canonical SMILES for N-[(2S)-3-[2-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]ethoxy]-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-phenylbenzamide is O=C(N[C@@H](COCCNC1C[C@H]1c1ccc(F)cc1)C(=O)N1CCCCC1)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of N-[(2S)-3-[2-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]ethoxy]-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-phenylbenzamide?

The InChIKey is IHIGNISVMBCPQS-ZLZIOLORSA-N. The full InChI is InChI=1S/C32H36FN3O3/c33-27-15-13-25(14-16-27)28-21-29(28)34-17-20-39-22-30(32(38)36-18-5-2-6-19-36)35-31(37)26-11-9-24(10-12-26)23-7-3-1-4-8-23/h1,3-4,7-16,28-30,34H,2,5-6,17-22H2,(H,35,37)/t28-,29?,30-/m0/s1.

What are the key properties of N-[(2S)-3-[2-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]ethoxy]-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-phenylbenzamide?

N-[(2S)-3-[2-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]ethoxy]-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-phenylbenzamide has a molecular weight of 529.66 g/mol, XLogP of 4.77, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[2-[[(2S)-2-(4-fluorophenyl)cyclopropyl]amino]ethoxy]-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-phenylbenzamide is sourced from PubChem (CID 129124917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).