N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide

C23H21F3N4O4 — CID 129170520

About N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide

N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 129170520) has the molecular formula C23H21F3N4O4 and a molecular weight of 474.44 g/mol. Its IUPAC name is N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

• Compound Name: N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide
• PubChem CID: 129170520
• Molecular Formula: C23H21F3N4O4
• Molecular Weight: 474.44 g/mol
• Exact Mass: 474.15
• IUPAC Name: N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide
• SMILES: Cc1nc2cccc(CNC(=O)C3=CCC(C(F)(F)F)C=C3)c2c(=O)n1C1CCC(=O)NC1=O
• InChI: InChI=1S/C23H21F3N4O4/c1-12-28-16-4-2-3-14(11-27-20(32)13-5-7-15(8-6-13)23(24,25)26)19(16)22(34)30(12)17-9-10-18(31)29-21(17)33/h2-7,15,17H,8-11H2,1H3,(H,27,32)(H,29,31,33)
• InChIKey: VDWRUKZSFFGIGX-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 110.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.44
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide?

The IUPAC name of N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide (CID 129170520) is N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide.

What is the SMILES notation for N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide?

The canonical SMILES for N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide is Cc1nc2cccc(CNC(=O)C3=CCC(C(F)(F)F)C=C3)c2c(=O)n1C1CCC(=O)NC1=O.

What is the InChIKey of N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide?

The InChIKey is VDWRUKZSFFGIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O4/c1-12-28-16-4-2-3-14(11-27-20(32)13-5-7-15(8-6-13)23(24,25)26)19(16)22(34)30(12)17-9-10-18(31)29-21(17)33/h2-7,15,17H,8-11H2,1H3,(H,27,32)(H,29,31,33).

What are the key properties of N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide?

N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 474.44 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 129170520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).