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

C28H25F3N4O3 — CID 146676391

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

2-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-3-yl]-N-cyclopropyl-N-methylacetamide (PubChem CID 146676391) has the molecular formula C28H25F3N4O3 and a molecular weight of 522.53 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-cyclopropyl-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-cyclopropyl-N-methylacetamide
• PubChem CID: 146676391
• Molecular Formula: C28H25F3N4O3
• Molecular Weight: 522.53 g/mol
• Exact Mass: 522.19
• IUPAC Name: 2-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-3-yl]-N-cyclopropyl-N-methylacetamide
• SMILES: CN(C(=O)CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)C1c1ccc(C#N)cc1)C1CC1
• InChI: InChI=1S/C28H25F3N4O3/c1-33(20-12-13-20)24(37)16-34-26(18-10-8-17(15-32)9-11-18)25-22(6-3-7-23(25)36)35(27(34)38)21-5-2-4-19(14-21)28(29,30)31/h2,4-5,8-11,14,20,26H,3,6-7,12-13,16H2,1H3
• InChIKey: MNBVGIVIMBUNOP-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 84.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.53
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-cyclopropyl-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-cyclopropyl-N-methylacetamide (CID 146676391) is 2-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-3-yl]-N-cyclopropyl-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-cyclopropyl-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-cyclopropyl-N-methylacetamide is CN(C(=O)CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)C1c1ccc(C#N)cc1)C1CC1.

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

The InChIKey is MNBVGIVIMBUNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O3/c1-33(20-12-13-20)24(37)16-34-26(18-10-8-17(15-32)9-11-18)25-22(6-3-7-23(25)36)35(27(34)38)21-5-2-4-19(14-21)28(29,30)31/h2,4-5,8-11,14,20,26H,3,6-7,12-13,16H2,1H3.

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-cyclopropyl-N-methylacetamide?

2-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazolin-3-yl]-N-cyclopropyl-N-methylacetamide has a molecular weight of 522.53 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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-cyclopropyl-N-methylacetamide is sourced from PubChem (CID 146676391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).