6-fluoro-2-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one

C24H25F4N3O2 — CID 150607946

About 6-fluoro-2-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one

6-fluoro-2-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one (PubChem CID 150607946) has the molecular formula C24H25F4N3O2 and a molecular weight of 463.48 g/mol. Its IUPAC name is 6-fluoro-2-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 6-fluoro-2-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one
• PubChem CID: 150607946
• Molecular Formula: C24H25F4N3O2
• Molecular Weight: 463.48 g/mol
• Exact Mass: 463.19
• IUPAC Name: 6-fluoro-2-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one
• SMILES: Cc1nc2ccc(F)c(C(F)(F)F)c2c(=O)n1-c1ccc(OCCCN2CCCCC2)cc1
• InChI: InChI=1S/C24H25F4N3O2/c1-16-29-20-11-10-19(25)22(24(26,27)28)21(20)23(32)31(16)17-6-8-18(9-7-17)33-15-5-14-30-12-3-2-4-13-30/h6-11H,2-5,12-15H2,1H3
• InChIKey: ITGXKHVHCKMIKG-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 47.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.48
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one?

The IUPAC name of 6-fluoro-2-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one (CID 150607946) is 6-fluoro-2-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one.

What is the SMILES notation for 6-fluoro-2-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one?

The canonical SMILES for 6-fluoro-2-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one is Cc1nc2ccc(F)c(C(F)(F)F)c2c(=O)n1-c1ccc(OCCCN2CCCCC2)cc1.

What is the InChIKey of 6-fluoro-2-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one?

The InChIKey is ITGXKHVHCKMIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N3O2/c1-16-29-20-11-10-19(25)22(24(26,27)28)21(20)23(32)31(16)17-6-8-18(9-7-17)33-15-5-14-30-12-3-2-4-13-30/h6-11H,2-5,12-15H2,1H3.

What are the key properties of 6-fluoro-2-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one?

6-fluoro-2-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one has a molecular weight of 463.48 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-2-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 150607946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).