N-benzyl-N-[2-[(2R)-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]nonanamide

C31H39ClN4O3 — CID 98396509

About N-benzyl-N-[2-[(2R)-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]nonanamide

N-benzyl-N-[2-[(2R)-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]nonanamide (PubChem CID 98396509) has the molecular formula C31H39ClN4O3 and a molecular weight of 551.13 g/mol. Its IUPAC name is N-benzyl-N-[2-[(2R)-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]nonanamide.

Molecular Properties

• Compound Name: N-benzyl-N-[2-[(2R)-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]nonanamide
• PubChem CID: 98396509
• Molecular Formula: C31H39ClN4O3
• Molecular Weight: 551.13 g/mol
• Exact Mass: 550.27
• IUPAC Name: N-benzyl-N-[2-[(2R)-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]nonanamide
• SMILES: CCCCCCCCC(=O)N(CC(=O)N1CCCC[C@@H]1c1nc(-c2ccc(Cl)cc2)no1)Cc1ccccc1
• InChI: InChI=1S/C31H39ClN4O3/c1-2-3-4-5-6-10-16-28(37)35(22-24-13-8-7-9-14-24)23-29(38)36-21-12-11-15-27(36)31-33-30(34-39-31)25-17-19-26(32)20-18-25/h7-9,13-14,17-20,27H,2-6,10-12,15-16,21-23H2,1H3/t27-/m1/s1
• InChIKey: IERBDRWGHNNHAY-HHHXNRCGSA-N
• XLogP: 7.22
• TPSA: 79.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.13
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[(2R)-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]nonanamide?

The IUPAC name of N-benzyl-N-[2-[(2R)-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]nonanamide (CID 98396509) is N-benzyl-N-[2-[(2R)-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]nonanamide.

What is the SMILES notation for N-benzyl-N-[2-[(2R)-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]nonanamide?

The canonical SMILES for N-benzyl-N-[2-[(2R)-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]nonanamide is CCCCCCCCC(=O)N(CC(=O)N1CCCC[C@@H]1c1nc(-c2ccc(Cl)cc2)no1)Cc1ccccc1.

What is the InChIKey of N-benzyl-N-[2-[(2R)-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]nonanamide?

The InChIKey is IERBDRWGHNNHAY-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H39ClN4O3/c1-2-3-4-5-6-10-16-28(37)35(22-24-13-8-7-9-14-24)23-29(38)36-21-12-11-15-27(36)31-33-30(34-39-31)25-17-19-26(32)20-18-25/h7-9,13-14,17-20,27H,2-6,10-12,15-16,21-23H2,1H3/t27-/m1/s1.

What are the key properties of N-benzyl-N-[2-[(2R)-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]nonanamide?

N-benzyl-N-[2-[(2R)-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]nonanamide has a molecular weight of 551.13 g/mol, XLogP of 7.22, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[2-[(2R)-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]nonanamide is sourced from PubChem (CID 98396509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).