2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

C40H39F5N4O2 — CID 58788306

About 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 58788306) has the molecular formula C40H39F5N4O2 and a molecular weight of 702.77 g/mol. Its IUPAC name is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
• PubChem CID: 58788306
• Molecular Formula: C40H39F5N4O2
• Molecular Weight: 702.77 g/mol
• Exact Mass: 702.30
• IUPAC Name: 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
• SMILES: CC(C)(CN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2ccccc21)N1CCCC1
• InChI: InChI=1S/C40H39F5N4O2/c1-39(2,48-22-5-6-23-48)26-47(24-27-12-14-28(15-13-27)29-16-19-31(20-17-29)40(43,44)45)36(50)25-49-34-11-4-3-9-32(34)38(51)46-35(49)21-18-30-8-7-10-33(41)37(30)42/h3-4,7-17,19-20H,5-6,18,21-26H2,1-2H3
• InChIKey: XEAQDNNMGAMTCK-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 58.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.77
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?

The IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 58788306) is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

What is the SMILES notation for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?

The canonical SMILES for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is CC(C)(CN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2ccccc21)N1CCCC1.

What is the InChIKey of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?

The InChIKey is XEAQDNNMGAMTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39F5N4O2/c1-39(2,48-22-5-6-23-48)26-47(24-27-12-14-28(15-13-27)29-16-19-31(20-17-29)40(43,44)45)36(50)25-49-34-11-4-3-9-32(34)38(51)46-35(49)21-18-30-8-7-10-33(41)37(30)42/h3-4,7-17,19-20H,5-6,18,21-26H2,1-2H3.

What are the key properties of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?

2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 702.77 g/mol, XLogP of 8.05, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 58788306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).