4-(4-cyanophenyl)-2,5-dioxo-N-(oxolan-3-yl)-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide

C₂₇H₂₃F₃N₄O₄ — CID 146676518

About 4-(4-cyanophenyl)-2,5-dioxo-N-(oxolan-3-yl)-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide

4-(4-cyanophenyl)-2,5-dioxo-N-(oxolan-3-yl)-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide (PubChem CID 146676518) has the molecular formula C₂₇H₂₃F₃N₄O₄ and a molecular weight of 524.50 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-2,5-dioxo-N-(oxolan-3-yl)-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide.

Molecular Properties

• Compound Name: 4-(4-cyanophenyl)-2,5-dioxo-N-(oxolan-3-yl)-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide
• PubChem CID: 146676518
• Molecular Formula: C₂₇H₂₃F₃N₄O₄
• Molecular Weight: 524.50 g/mol
• Exact Mass: 524.17
• IUPAC Name: 4-(4-cyanophenyl)-2,5-dioxo-N-(oxolan-3-yl)-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide
• SMILES: N#Cc1ccc(C2C3=C(CCCC3=O)N(c3cccc(C(F)(F)F)c3)C(=O)N2C(=O)NC2CCOC2)cc1
• InChI: InChI=1S/C27H23F3N4O4/c28-27(29,30)18-3-1-4-20(13-18)33-21-5-2-6-22(35)23(21)24(17-9-7-16(14-31)8-10-17)34(26(33)37)25(36)32-19-11-12-38-15-19/h1,3-4,7-10,13,19,24H,2,5-6,11-12,15H2,(H,32,36)
• InChIKey: PPBWZPZKXFERFN-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 102.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.50
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-(4-cyanophenyl)-2,5-dioxo-N-(oxolan-3-yl)-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide (CID 146676518) is 4-(4-cyanophenyl)-2,5-dioxo-N-(oxolan-3-yl)-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide.

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

The canonical SMILES for 4-(4-cyanophenyl)-2,5-dioxo-N-(oxolan-3-yl)-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide is N#Cc1ccc(C2C3=C(CCCC3=O)N(c3cccc(C(F)(F)F)c3)C(=O)N2C(=O)NC2CCOC2)cc1.

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

The InChIKey is PPBWZPZKXFERFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O4/c28-27(29,30)18-3-1-4-20(13-18)33-21-5-2-6-22(35)23(21)24(17-9-7-16(14-31)8-10-17)34(26(33)37)25(36)32-19-11-12-38-15-19/h1,3-4,7-10,13,19,24H,2,5-6,11-12,15H2,(H,32,36).

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

4-(4-cyanophenyl)-2,5-dioxo-N-(oxolan-3-yl)-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide has a molecular weight of 524.50 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyanophenyl)-2,5-dioxo-N-(oxolan-3-yl)-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinazoline-3-carboxamide is sourced from PubChem (CID 146676518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146676518 — identifiers, structure, computed properties (public domain)

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