4-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide

C41H50N4O3 — CID 144758545

About 4-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide

4-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide (PubChem CID 144758545) has the molecular formula C41H50N4O3 and a molecular weight of 646.88 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide
• PubChem CID: 144758545
• Molecular Formula: C41H50N4O3
• Molecular Weight: 646.88 g/mol
• Exact Mass: 646.39
• IUPAC Name: 4-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)N4CCCC4)cc3)nc2)cc1
• InChI: InChI=1S/C41H50N4O3/c1-5-6-7-8-11-26-48-36-22-18-31(19-23-36)34-28-42-38(43-29-34)32-14-12-30(13-15-32)27-37(40(47)45-24-9-10-25-45)44-39(46)33-16-20-35(21-17-33)41(2,3)4/h12-23,28-29,37H,5-11,24-27H2,1-4H3,(H,44,46)
• InChIKey: YMSLVIIYPSCUNQ-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.88
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
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 4-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide?

The IUPAC name of 4-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide (CID 144758545) is 4-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)N4CCCC4)cc3)nc2)cc1.

What is the InChIKey of 4-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide?

The InChIKey is YMSLVIIYPSCUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N4O3/c1-5-6-7-8-11-26-48-36-22-18-31(19-23-36)34-28-42-38(43-29-34)32-14-12-30(13-15-32)27-37(40(47)45-24-9-10-25-45)44-39(46)33-16-20-35(21-17-33)41(2,3)4/h12-23,28-29,37H,5-11,24-27H2,1-4H3,(H,44,46).

What are the key properties of 4-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide?

4-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide has a molecular weight of 646.88 g/mol, XLogP of 8.42, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide is sourced from PubChem (CID 144758545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).