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

C31H34F2N4O3 — CID 98324653

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

2-(4-benzylpiperidin-1-yl)-5-[(3,4-difluorophenyl)carbamoylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 98324653) has the molecular formula C31H34F2N4O3 and a molecular weight of 548.63 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-5-[(3,4-difluorophenyl)carbamoylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-(4-benzylpiperidin-1-yl)-5-[(3,4-difluorophenyl)carbamoylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
• PubChem CID: 98324653
• Molecular Formula: C31H34F2N4O3
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.26
• IUPAC Name: 2-(4-benzylpiperidin-1-yl)-5-[(3,4-difluorophenyl)carbamoylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
• SMILES: O=C(Nc1ccc(F)c(F)c1)Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NC[C@@H]2CCCO2)c1
• InChI: InChI=1S/C31H34F2N4O3/c32-27-10-8-24(19-28(27)33)36-31(39)35-23-9-11-29(26(18-23)30(38)34-20-25-7-4-16-40-25)37-14-12-22(13-15-37)17-21-5-2-1-3-6-21/h1-3,5-6,8-11,18-19,22,25H,4,7,12-17,20H2,(H,34,38)(H2,35,36,39)/t25-/m0/s1
• InChIKey: DIIKBFWIONNFJH-VWLOTQADSA-N
• XLogP: 5.98
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
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-[(3,4-difluorophenyl)carbamoylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?

The IUPAC name of 2-(4-benzylpiperidin-1-yl)-5-[(3,4-difluorophenyl)carbamoylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 98324653) is 2-(4-benzylpiperidin-1-yl)-5-[(3,4-difluorophenyl)carbamoylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

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

The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-5-[(3,4-difluorophenyl)carbamoylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is O=C(Nc1ccc(F)c(F)c1)Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NC[C@@H]2CCCO2)c1.

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

The InChIKey is DIIKBFWIONNFJH-VWLOTQADSA-N. The full InChI is InChI=1S/C31H34F2N4O3/c32-27-10-8-24(19-28(27)33)36-31(39)35-23-9-11-29(26(18-23)30(38)34-20-25-7-4-16-40-25)37-14-12-22(13-15-37)17-21-5-2-1-3-6-21/h1-3,5-6,8-11,18-19,22,25H,4,7,12-17,20H2,(H,34,38)(H2,35,36,39)/t25-/m0/s1.

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

2-(4-benzylpiperidin-1-yl)-5-[(3,4-difluorophenyl)carbamoylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 548.63 g/mol, XLogP of 5.98, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzylpiperidin-1-yl)-5-[(3,4-difluorophenyl)carbamoylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 98324653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).