3-[2-methyl-4-oxo-6-[2-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]quinazolin-3-yl]piperidine-2,6-dione

C29H29F3N4O4 — CID 175654985

About 3-[2-methyl-4-oxo-6-[2-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]quinazolin-3-yl]piperidine-2,6-dione

3-[2-methyl-4-oxo-6-[2-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]quinazolin-3-yl]piperidine-2,6-dione (PubChem CID 175654985) has the molecular formula C29H29F3N4O4 and a molecular weight of 554.57 g/mol. Its IUPAC name is 3-[2-methyl-4-oxo-6-[2-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]quinazolin-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[2-methyl-4-oxo-6-[2-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]quinazolin-3-yl]piperidine-2,6-dione
• PubChem CID: 175654985
• Molecular Formula: C29H29F3N4O4
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.21
• IUPAC Name: 3-[2-methyl-4-oxo-6-[2-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]quinazolin-3-yl]piperidine-2,6-dione
• SMILES: Cc1nc2ccc(CCC3CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)cc2c(=O)n1C1CCC(=O)NC1=O
• InChI: InChI=1S/C29H29F3N4O4/c1-17-33-23-8-7-19(15-22(23)28(40)36(17)24-9-10-25(37)34-26(24)38)6-5-18-11-13-35(14-12-18)27(39)20-3-2-4-21(16-20)29(30,31)32/h2-4,7-8,15-16,18,24H,5-6,9-14H2,1H3,(H,34,37,38)
• InChIKey: RAAURVKZWILOPE-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 101.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
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 3-[2-methyl-4-oxo-6-[2-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]quinazolin-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[2-methyl-4-oxo-6-[2-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]quinazolin-3-yl]piperidine-2,6-dione (CID 175654985) is 3-[2-methyl-4-oxo-6-[2-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]quinazolin-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[2-methyl-4-oxo-6-[2-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]quinazolin-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[2-methyl-4-oxo-6-[2-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]quinazolin-3-yl]piperidine-2,6-dione is Cc1nc2ccc(CCC3CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)cc2c(=O)n1C1CCC(=O)NC1=O.

What is the InChIKey of 3-[2-methyl-4-oxo-6-[2-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]quinazolin-3-yl]piperidine-2,6-dione?

The InChIKey is RAAURVKZWILOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O4/c1-17-33-23-8-7-19(15-22(23)28(40)36(17)24-9-10-25(37)34-26(24)38)6-5-18-11-13-35(14-12-18)27(39)20-3-2-4-21(16-20)29(30,31)32/h2-4,7-8,15-16,18,24H,5-6,9-14H2,1H3,(H,34,37,38).

What are the key properties of 3-[2-methyl-4-oxo-6-[2-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]quinazolin-3-yl]piperidine-2,6-dione?

3-[2-methyl-4-oxo-6-[2-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]quinazolin-3-yl]piperidine-2,6-dione has a molecular weight of 554.57 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-methyl-4-oxo-6-[2-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]quinazolin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 175654985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).