tert-butyl N-[1-[3-(benzamidocarbamoyl)-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate

C31H37N5O4 — CID 140684119

About tert-butyl N-[1-[3-(benzamidocarbamoyl)-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[3-(benzamidocarbamoyl)-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate (PubChem CID 140684119) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(benzamidocarbamoyl)-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[3-(benzamidocarbamoyl)-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate
• PubChem CID: 140684119
• Molecular Formula: C31H37N5O4
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.28
• IUPAC Name: tert-butyl N-[1-[3-(benzamidocarbamoyl)-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate
• SMILES: Cc1cc(C)cc(-c2cncc(C(=O)NNC(=O)c3ccccc3)c2N2CCC(NC(=O)OC(C)(C)C)CC2)c1
• InChI: InChI=1S/C31H37N5O4/c1-20-15-21(2)17-23(16-20)25-18-32-19-26(29(38)35-34-28(37)22-9-7-6-8-10-22)27(25)36-13-11-24(12-14-36)33-30(39)40-31(3,4)5/h6-10,15-19,24H,11-14H2,1-5H3,(H,33,39)(H,34,37)(H,35,38)
• InChIKey: UJARXACZSNUKGF-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(benzamidocarbamoyl)-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[3-(benzamidocarbamoyl)-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate (CID 140684119) is tert-butyl N-[1-[3-(benzamidocarbamoyl)-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[3-(benzamidocarbamoyl)-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[3-(benzamidocarbamoyl)-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate is Cc1cc(C)cc(-c2cncc(C(=O)NNC(=O)c3ccccc3)c2N2CCC(NC(=O)OC(C)(C)C)CC2)c1.

What is the InChIKey of tert-butyl N-[1-[3-(benzamidocarbamoyl)-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate?

The InChIKey is UJARXACZSNUKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O4/c1-20-15-21(2)17-23(16-20)25-18-32-19-26(29(38)35-34-28(37)22-9-7-6-8-10-22)27(25)36-13-11-24(12-14-36)33-30(39)40-31(3,4)5/h6-10,15-19,24H,11-14H2,1-5H3,(H,33,39)(H,34,37)(H,35,38).

What are the key properties of tert-butyl N-[1-[3-(benzamidocarbamoyl)-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[3-(benzamidocarbamoyl)-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate has a molecular weight of 543.67 g/mol, XLogP of 4.93, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-(benzamidocarbamoyl)-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 140684119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).