2-(4-benzylpiperidin-1-yl)-5-[(3-cyanophenyl)carbamoylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C32H35N5O3 — CID 98425742

About 2-(4-benzylpiperidin-1-yl)-5-[(3-cyanophenyl)carbamoylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

2-(4-benzylpiperidin-1-yl)-5-[(3-cyanophenyl)carbamoylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 98425742) has the molecular formula C32H35N5O3 and a molecular weight of 537.66 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-5-[(3-cyanophenyl)carbamoylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-(4-benzylpiperidin-1-yl)-5-[(3-cyanophenyl)carbamoylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
• PubChem CID: 98425742
• Molecular Formula: C32H35N5O3
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.27
• IUPAC Name: 2-(4-benzylpiperidin-1-yl)-5-[(3-cyanophenyl)carbamoylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
• SMILES: N#Cc1cccc(NC(=O)Nc2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)NC[C@@H]3CCCO3)c2)c1
• InChI: InChI=1S/C32H35N5O3/c33-21-25-8-4-9-26(19-25)35-32(39)36-27-11-12-30(29(20-27)31(38)34-22-28-10-5-17-40-28)37-15-13-24(14-16-37)18-23-6-2-1-3-7-23/h1-4,6-9,11-12,19-20,24,28H,5,10,13-18,22H2,(H,34,38)(H2,35,36,39)/t28-/m0/s1
• InChIKey: POQQBKYBSFYINC-NDEPHWFRSA-N
• XLogP: 5.57
• TPSA: 106.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[(3-cyanophenyl)carbamoylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?

The IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[(3-cyanophenyl)carbamoylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 98425742) is 2-(4-benzylpiperidin-1-yl)-5-[(3-cyanophenyl)carbamoylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-5-[(3-cyanophenyl)carbamoylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?

The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-5-[(3-cyanophenyl)carbamoylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is N#Cc1cccc(NC(=O)Nc2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)NC[C@@H]3CCCO3)c2)c1.

What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-5-[(3-cyanophenyl)carbamoylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?

The InChIKey is POQQBKYBSFYINC-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H35N5O3/c33-21-25-8-4-9-26(19-25)35-32(39)36-27-11-12-30(29(20-27)31(38)34-22-28-10-5-17-40-28)37-15-13-24(14-16-37)18-23-6-2-1-3-7-23/h1-4,6-9,11-12,19-20,24,28H,5,10,13-18,22H2,(H,34,38)(H2,35,36,39)/t28-/m0/s1.

What are the key properties of 2-(4-benzylpiperidin-1-yl)-5-[(3-cyanophenyl)carbamoylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?

2-(4-benzylpiperidin-1-yl)-5-[(3-cyanophenyl)carbamoylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 537.66 g/mol, XLogP of 5.57, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzylpiperidin-1-yl)-5-[(3-cyanophenyl)carbamoylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 98425742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).