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

C29H27F3N6O4 — CID 90373738

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

2-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-3-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide (PubChem CID 90373738) has the molecular formula C29H27F3N6O4 and a molecular weight of 580.57 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-(2-oxoimidazolidin-1-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-3-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide
• PubChem CID: 90373738
• Molecular Formula: C29H27F3N6O4
• Molecular Weight: 580.57 g/mol
• Exact Mass: 580.20
• IUPAC Name: 2-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-3-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide
• SMILES: N#Cc1ccc(C2C3=C(CCCC3=O)N(c3cccc(C(F)(F)F)c3)C(=O)N2CC(=O)NCCN2CCNC2=O)cc1
• InChI: InChI=1S/C29H27F3N6O4/c30-29(31,32)20-3-1-4-21(15-20)38-22-5-2-6-23(39)25(22)26(19-9-7-18(16-33)8-10-19)37(28(38)42)17-24(40)34-11-13-36-14-12-35-27(36)41/h1,3-4,7-10,15,26H,2,5-6,11-14,17H2,(H,34,40)(H,35,41)
• InChIKey: GRZACHFRIYYAKY-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 125.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.57
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
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-(2-oxoimidazolidin-1-yl)ethyl]acetamide?

The IUPAC name of 2-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-3-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide (CID 90373738) is 2-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-3-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide.

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-(2-oxoimidazolidin-1-yl)ethyl]acetamide?

The canonical SMILES for 2-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-3-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide is N#Cc1ccc(C2C3=C(CCCC3=O)N(c3cccc(C(F)(F)F)c3)C(=O)N2CC(=O)NCCN2CCNC2=O)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-(2-oxoimidazolidin-1-yl)ethyl]acetamide?

The InChIKey is GRZACHFRIYYAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O4/c30-29(31,32)20-3-1-4-21(15-20)38-22-5-2-6-23(39)25(22)26(19-9-7-18(16-33)8-10-19)37(28(38)42)17-24(40)34-11-13-36-14-12-35-27(36)41/h1,3-4,7-10,15,26H,2,5-6,11-14,17H2,(H,34,40)(H,35,41).

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-(2-oxoimidazolidin-1-yl)ethyl]acetamide?

2-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-3-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide has a molecular weight of 580.57 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 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-(2-oxoimidazolidin-1-yl)ethyl]acetamide is sourced from PubChem (CID 90373738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).