2-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-3-yl]-N-(2-methoxyethyl)-N-methylacetamide

C28H27F3N4O4 — CID 146676398

About 2-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-3-yl]-N-(2-methoxyethyl)-N-methylacetamide

2-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-3-yl]-N-(2-methoxyethyl)-N-methylacetamide (PubChem CID 146676398) has the molecular formula C28H27F3N4O4 and a molecular weight of 540.54 g/mol. Its IUPAC name is 2-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-3-yl]-N-(2-methoxyethyl)-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-3-yl]-N-(2-methoxyethyl)-N-methylacetamide
• PubChem CID: 146676398
• Molecular Formula: C28H27F3N4O4
• Molecular Weight: 540.54 g/mol
• Exact Mass: 540.20
• IUPAC Name: 2-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-3-yl]-N-(2-methoxyethyl)-N-methylacetamide
• SMILES: COCCN(C)C(=O)CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)C1c1ccc(C#N)cc1
• InChI: InChI=1S/C28H27F3N4O4/c1-33(13-14-39-2)24(37)17-34-26(19-11-9-18(16-32)10-12-19)25-22(7-4-8-23(25)36)35(27(34)38)21-6-3-5-20(15-21)28(29,30)31/h3,5-6,9-12,15,26H,4,7-8,13-14,17H2,1-2H3
• InChIKey: QCWYBUXBFUMPCR-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 93.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.54
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-3-yl]-N-(2-methoxyethyl)-N-methylacetamide?

The IUPAC name of 2-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-3-yl]-N-(2-methoxyethyl)-N-methylacetamide (CID 146676398) is 2-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-3-yl]-N-(2-methoxyethyl)-N-methylacetamide.

What is the SMILES notation for 2-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-3-yl]-N-(2-methoxyethyl)-N-methylacetamide?

The canonical SMILES for 2-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-3-yl]-N-(2-methoxyethyl)-N-methylacetamide is COCCN(C)C(=O)CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)C1c1ccc(C#N)cc1.

What is the InChIKey of 2-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-3-yl]-N-(2-methoxyethyl)-N-methylacetamide?

The InChIKey is QCWYBUXBFUMPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O4/c1-33(13-14-39-2)24(37)17-34-26(19-11-9-18(16-32)10-12-19)25-22(7-4-8-23(25)36)35(27(34)38)21-6-3-5-20(15-21)28(29,30)31/h3,5-6,9-12,15,26H,4,7-8,13-14,17H2,1-2H3.

What are the key properties of 2-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-3-yl]-N-(2-methoxyethyl)-N-methylacetamide?

2-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-3-yl]-N-(2-methoxyethyl)-N-methylacetamide has a molecular weight of 540.54 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-3-yl]-N-(2-methoxyethyl)-N-methylacetamide is sourced from PubChem (CID 146676398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).