2-(4-benzylpiperidin-1-yl)-5-[(2,4-dichlorobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

C31H33Cl2N3O3 — CID 98420900

About 2-(4-benzylpiperidin-1-yl)-5-[(2,4-dichlorobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

2-(4-benzylpiperidin-1-yl)-5-[(2,4-dichlorobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 98420900) has the molecular formula C31H33Cl2N3O3 and a molecular weight of 566.53 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-5-[(2,4-dichlorobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-(4-benzylpiperidin-1-yl)-5-[(2,4-dichlorobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
• PubChem CID: 98420900
• Molecular Formula: C31H33Cl2N3O3
• Molecular Weight: 566.53 g/mol
• Exact Mass: 565.19
• IUPAC Name: 2-(4-benzylpiperidin-1-yl)-5-[(2,4-dichlorobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
• SMILES: O=C(Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NC[C@H]2CCCO2)c1)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C31H33Cl2N3O3/c32-23-8-10-26(28(33)18-23)31(38)35-24-9-11-29(27(19-24)30(37)34-20-25-7-4-16-39-25)36-14-12-22(13-15-36)17-21-5-2-1-3-6-21/h1-3,5-6,8-11,18-19,22,25H,4,7,12-17,20H2,(H,34,37)(H,35,38)/t25-/m1/s1
• InChIKey: VDGWHCRKHWMSFN-RUZDIDTESA-N
• XLogP: 6.61
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.53
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[(2,4-dichlorobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?

The IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[(2,4-dichlorobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 98420900) is 2-(4-benzylpiperidin-1-yl)-5-[(2,4-dichlorobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-5-[(2,4-dichlorobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?

The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-5-[(2,4-dichlorobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is O=C(Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NC[C@H]2CCCO2)c1)c1ccc(Cl)cc1Cl.

What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-5-[(2,4-dichlorobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?

The InChIKey is VDGWHCRKHWMSFN-RUZDIDTESA-N. The full InChI is InChI=1S/C31H33Cl2N3O3/c32-23-8-10-26(28(33)18-23)31(38)35-24-9-11-29(27(19-24)30(37)34-20-25-7-4-16-39-25)36-14-12-22(13-15-36)17-21-5-2-1-3-6-21/h1-3,5-6,8-11,18-19,22,25H,4,7,12-17,20H2,(H,34,37)(H,35,38)/t25-/m1/s1.

What are the key properties of 2-(4-benzylpiperidin-1-yl)-5-[(2,4-dichlorobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?

2-(4-benzylpiperidin-1-yl)-5-[(2,4-dichlorobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 566.53 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzylpiperidin-1-yl)-5-[(2,4-dichlorobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 98420900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).