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

C39H37F5N4O2 — CID 44535596

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

2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 44535596) has the molecular formula C39H37F5N4O2 and a molecular weight of 688.74 g/mol. Its IUPAC name is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
• PubChem CID: 44535596
• Molecular Formula: C39H37F5N4O2
• Molecular Weight: 688.74 g/mol
• Exact Mass: 688.28
• IUPAC Name: 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
• SMILES: CCN1CCCC1CN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2ccccc21
• InChI: InChI=1S/C39H37F5N4O2/c1-2-46-22-6-8-31(46)24-47(23-26-12-14-27(15-13-26)28-16-19-30(20-17-28)39(42,43)44)36(49)25-48-34-11-4-3-9-32(34)38(50)45-35(48)21-18-29-7-5-10-33(40)37(29)41/h3-5,7,9-17,19-20,31H,2,6,8,18,21-25H2,1H3
• InChIKey: JLOWWZLDDROYCZ-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 58.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.74
LogP ≤ 5	7.66
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-[(1-ethylpyrrolidin-2-yl)methyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?

The IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 44535596) is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-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-[(1-ethylpyrrolidin-2-yl)methyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?

The canonical SMILES for 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is CCN1CCCC1CN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2ccccc21.

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

The InChIKey is JLOWWZLDDROYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37F5N4O2/c1-2-46-22-6-8-31(46)24-47(23-26-12-14-27(15-13-26)28-16-19-30(20-17-28)39(42,43)44)36(49)25-48-34-11-4-3-9-32(34)38(50)45-35(48)21-18-29-7-5-10-33(40)37(29)41/h3-5,7,9-17,19-20,31H,2,6,8,18,21-25H2,1H3.

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

2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 688.74 g/mol, XLogP of 7.66, 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-[(1-ethylpyrrolidin-2-yl)methyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 44535596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).