2-(1-acetylazetidin-3-yl)-N-[(1S)-3-[4-cyano-4-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]acetamide

C31H35FN6O3 — CID 139993458

About 2-(1-acetylazetidin-3-yl)-N-[(1S)-3-[4-cyano-4-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]acetamide

2-(1-acetylazetidin-3-yl)-N-[(1S)-3-[4-cyano-4-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]acetamide (PubChem CID 139993458) has the molecular formula C31H35FN6O3 and a molecular weight of 558.66 g/mol. Its IUPAC name is 2-(1-acetylazetidin-3-yl)-N-[(1S)-3-[4-cyano-4-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]acetamide.

Molecular Properties

• Compound Name: 2-(1-acetylazetidin-3-yl)-N-[(1S)-3-[4-cyano-4-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]acetamide
• PubChem CID: 139993458
• Molecular Formula: C31H35FN6O3
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.28
• IUPAC Name: 2-(1-acetylazetidin-3-yl)-N-[(1S)-3-[4-cyano-4-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]acetamide
• SMILES: CC(=O)N1CC(CC(=O)N[C@@H](CCN2CCC(C#N)(c3nc(Cc4ccc(F)cc4)no3)CC2)c2ccccc2)C1
• InChI: InChI=1S/C31H35FN6O3/c1-22(39)38-19-24(20-38)18-29(40)34-27(25-5-3-2-4-6-25)11-14-37-15-12-31(21-33,13-16-37)30-35-28(36-41-30)17-23-7-9-26(32)10-8-23/h2-10,24,27H,11-20H2,1H3,(H,34,40)/t27-/m0/s1
• InChIKey: ZAGVEFGKBCCFOH-MHZLTWQESA-N
• XLogP: 3.77
• TPSA: 115.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylazetidin-3-yl)-N-[(1S)-3-[4-cyano-4-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]acetamide?

The IUPAC name of 2-(1-acetylazetidin-3-yl)-N-[(1S)-3-[4-cyano-4-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]acetamide (CID 139993458) is 2-(1-acetylazetidin-3-yl)-N-[(1S)-3-[4-cyano-4-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]acetamide.

What is the SMILES notation for 2-(1-acetylazetidin-3-yl)-N-[(1S)-3-[4-cyano-4-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]acetamide?

The canonical SMILES for 2-(1-acetylazetidin-3-yl)-N-[(1S)-3-[4-cyano-4-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]acetamide is CC(=O)N1CC(CC(=O)N[C@@H](CCN2CCC(C#N)(c3nc(Cc4ccc(F)cc4)no3)CC2)c2ccccc2)C1.

What is the InChIKey of 2-(1-acetylazetidin-3-yl)-N-[(1S)-3-[4-cyano-4-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]acetamide?

The InChIKey is ZAGVEFGKBCCFOH-MHZLTWQESA-N. The full InChI is InChI=1S/C31H35FN6O3/c1-22(39)38-19-24(20-38)18-29(40)34-27(25-5-3-2-4-6-25)11-14-37-15-12-31(21-33,13-16-37)30-35-28(36-41-30)17-23-7-9-26(32)10-8-23/h2-10,24,27H,11-20H2,1H3,(H,34,40)/t27-/m0/s1.

What are the key properties of 2-(1-acetylazetidin-3-yl)-N-[(1S)-3-[4-cyano-4-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]acetamide?

2-(1-acetylazetidin-3-yl)-N-[(1S)-3-[4-cyano-4-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]acetamide has a molecular weight of 558.66 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-acetylazetidin-3-yl)-N-[(1S)-3-[4-cyano-4-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]acetamide is sourced from PubChem (CID 139993458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).