N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide

C36H41F4N5O3 — CID 11505692

About N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide

N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide (PubChem CID 11505692) has the molecular formula C36H41F4N5O3 and a molecular weight of 667.75 g/mol. Its IUPAC name is N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide.

Molecular Properties

• Compound Name: N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
• PubChem CID: 11505692
• Molecular Formula: C36H41F4N5O3
• Molecular Weight: 667.75 g/mol
• Exact Mass: 667.31
• IUPAC Name: N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
• SMILES: CCOc1ccc(-n2c(C(CCNC)N(CCCN3CCCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C36H41F4N5O3/c1-3-48-27-14-12-26(13-15-27)45-34(42-31-10-5-4-9-28(31)35(45)47)32(17-18-41-2)44(22-8-21-43-19-6-7-20-43)33(46)24-25-11-16-29(30(37)23-25)36(38,39)40/h4-5,9-16,23,32,41H,3,6-8,17-22,24H2,1-2H3
• InChIKey: DVLHWBCWUKPFID-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.75
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide?

The IUPAC name of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide (CID 11505692) is N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide.

What is the SMILES notation for N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide?

The canonical SMILES for N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide is CCOc1ccc(-n2c(C(CCNC)N(CCCN3CCCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.

What is the InChIKey of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide?

The InChIKey is DVLHWBCWUKPFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F4N5O3/c1-3-48-27-14-12-26(13-15-27)45-34(42-31-10-5-4-9-28(31)35(45)47)32(17-18-41-2)44(22-8-21-43-19-6-7-20-43)33(46)24-25-11-16-29(30(37)23-25)36(38,39)40/h4-5,9-16,23,32,41H,3,6-8,17-22,24H2,1-2H3.

What are the key properties of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide?

N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide has a molecular weight of 667.75 g/mol, XLogP of 6.15, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(methylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide is sourced from PubChem (CID 11505692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).