2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide

C32H37FN2O4 — CID 139497356

About 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide

2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide (PubChem CID 139497356) has the molecular formula C32H37FN2O4 and a molecular weight of 532.66 g/mol. Its IUPAC name is 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide
• PubChem CID: 139497356
• Molecular Formula: C32H37FN2O4
• Molecular Weight: 532.66 g/mol
• Exact Mass: 532.27
• IUPAC Name: 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide
• SMILES: O=C(CC1CCN(C(=O)CCc2cccc(F)c2)CC1)N[C@H](CO)Cc1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C32H37FN2O4/c33-28-8-4-7-24(19-28)11-14-32(38)35-17-15-26(16-18-35)21-31(37)34-29(22-36)20-25-9-12-30(13-10-25)39-23-27-5-2-1-3-6-27/h1-10,12-13,19,26,29,36H,11,14-18,20-23H2,(H,34,37)/t29-/m0/s1
• InChIKey: NIRKHWKDLXFEBO-LJAQVGFWSA-N
• XLogP: 4.69
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.66
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide?

The IUPAC name of 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide (CID 139497356) is 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide.

What is the SMILES notation for 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide?

The canonical SMILES for 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide is O=C(CC1CCN(C(=O)CCc2cccc(F)c2)CC1)N[C@H](CO)Cc1ccc(OCc2ccccc2)cc1.

What is the InChIKey of 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide?

The InChIKey is NIRKHWKDLXFEBO-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H37FN2O4/c33-28-8-4-7-24(19-28)11-14-32(38)35-17-15-26(16-18-35)21-31(37)34-29(22-36)20-25-9-12-30(13-10-25)39-23-27-5-2-1-3-6-27/h1-10,12-13,19,26,29,36H,11,14-18,20-23H2,(H,34,37)/t29-/m0/s1.

What are the key properties of 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide?

2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide has a molecular weight of 532.66 g/mol, XLogP of 4.69, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide is sourced from PubChem (CID 139497356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).