N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(furan-2-ylmethyl)-3-(trifluoromethyl)benzamide

C31H26F3N3O4 — CID 4012588

About N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(furan-2-ylmethyl)-3-(trifluoromethyl)benzamide

N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(furan-2-ylmethyl)-3-(trifluoromethyl)benzamide (PubChem CID 4012588) has the molecular formula C31H26F3N3O4 and a molecular weight of 561.56 g/mol. Its IUPAC name is N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(furan-2-ylmethyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(furan-2-ylmethyl)-3-(trifluoromethyl)benzamide
• PubChem CID: 4012588
• Molecular Formula: C31H26F3N3O4
• Molecular Weight: 561.56 g/mol
• Exact Mass: 561.19
• IUPAC Name: N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(furan-2-ylmethyl)-3-(trifluoromethyl)benzamide
• SMILES: CCOc1ccccc1-n1c(C(C)N(Cc2ccco2)C(=O)c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O
• InChI: InChI=1S/C31H26F3N3O4/c1-3-40-27-16-7-6-15-26(27)37-28(35-25-14-5-4-13-24(25)30(37)39)20(2)36(19-23-12-9-17-41-23)29(38)21-10-8-11-22(18-21)31(32,33)34/h4-18,20H,3,19H2,1-2H3
• InChIKey: NTVLBVPZRKANMU-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 77.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.56
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(furan-2-ylmethyl)-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(furan-2-ylmethyl)-3-(trifluoromethyl)benzamide (CID 4012588) is N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(furan-2-ylmethyl)-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(furan-2-ylmethyl)-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(furan-2-ylmethyl)-3-(trifluoromethyl)benzamide is CCOc1ccccc1-n1c(C(C)N(Cc2ccco2)C(=O)c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O.

What is the InChIKey of N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(furan-2-ylmethyl)-3-(trifluoromethyl)benzamide?

The InChIKey is NTVLBVPZRKANMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N3O4/c1-3-40-27-16-7-6-15-26(27)37-28(35-25-14-5-4-13-24(25)30(37)39)20(2)36(19-23-12-9-17-41-23)29(38)21-10-8-11-22(18-21)31(32,33)34/h4-18,20H,3,19H2,1-2H3.

What are the key properties of N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(furan-2-ylmethyl)-3-(trifluoromethyl)benzamide?

N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(furan-2-ylmethyl)-3-(trifluoromethyl)benzamide has a molecular weight of 561.56 g/mol, XLogP of 6.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(furan-2-ylmethyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 4012588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).