3-[4-[3-(3-fluoropiperidin-1-yl)propoxy]phenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one;2,2,2-trifluoroacetic acid

C26H26F7N3O4 — CID 23151357

About 3-[4-[3-(3-fluoropiperidin-1-yl)propoxy]phenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one;2,2,2-trifluoroacetic acid

3-[4-[3-(3-fluoropiperidin-1-yl)propoxy]phenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 23151357) has the molecular formula C26H26F7N3O4 and a molecular weight of 577.50 g/mol. Its IUPAC name is 3-[4-[3-(3-fluoropiperidin-1-yl)propoxy]phenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[4-[3-(3-fluoropiperidin-1-yl)propoxy]phenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one;2,2,2-trifluoroacetic acid
• PubChem CID: 23151357
• Molecular Formula: C26H26F7N3O4
• Molecular Weight: 577.50 g/mol
• Exact Mass: 577.18
• IUPAC Name: 3-[4-[3-(3-fluoropiperidin-1-yl)propoxy]phenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OCCCN2CCCC(F)C2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H25F4N3O2.C2HF3O2/c1-16-29-21-7-2-6-20(24(26,27)28)22(21)23(32)31(16)18-8-10-19(11-9-18)33-14-4-13-30-12-3-5-17(25)15-30;3-2(4,5)1(6)7/h2,6-11,17H,3-5,12-15H2,1H3;(H,6,7)
• InChIKey: HLLPPLZWUITPTN-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.50
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(3-fluoropiperidin-1-yl)propoxy]phenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[4-[3-(3-fluoropiperidin-1-yl)propoxy]phenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one;2,2,2-trifluoroacetic acid (CID 23151357) is 3-[4-[3-(3-fluoropiperidin-1-yl)propoxy]phenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[4-[3-(3-fluoropiperidin-1-yl)propoxy]phenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[4-[3-(3-fluoropiperidin-1-yl)propoxy]phenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one;2,2,2-trifluoroacetic acid is Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OCCCN2CCCC(F)C2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[4-[3-(3-fluoropiperidin-1-yl)propoxy]phenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one;2,2,2-trifluoroacetic acid?

The InChIKey is HLLPPLZWUITPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N3O2.C2HF3O2/c1-16-29-21-7-2-6-20(24(26,27)28)22(21)23(32)31(16)18-8-10-19(11-9-18)33-14-4-13-30-12-3-5-17(25)15-30;3-2(4,5)1(6)7/h2,6-11,17H,3-5,12-15H2,1H3;(H,6,7).

What are the key properties of 3-[4-[3-(3-fluoropiperidin-1-yl)propoxy]phenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one;2,2,2-trifluoroacetic acid?

3-[4-[3-(3-fluoropiperidin-1-yl)propoxy]phenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 577.50 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(3-fluoropiperidin-1-yl)propoxy]phenyl]-2-methyl-5-(trifluoromethyl)quinazolin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23151357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).