3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde

C25H20F3N3O2 — CID 174612545

About 3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde

3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde (PubChem CID 174612545) has the molecular formula C25H20F3N3O2 and a molecular weight of 451.45 g/mol. Its IUPAC name is 3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde.

Molecular Properties

• Compound Name: 3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde
• PubChem CID: 174612545
• Molecular Formula: C25H20F3N3O2
• Molecular Weight: 451.45 g/mol
• Exact Mass: 451.15
• IUPAC Name: 3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde
• SMILES: O=CC1N=C(c2ccc(N3CCCc4cc(-c5ccc(C(F)(F)F)cc5)ccc43)cc2)NO1
• InChI: InChI=1S/C25H20F3N3O2/c26-25(27,28)20-8-3-16(4-9-20)18-7-12-22-19(14-18)2-1-13-31(22)21-10-5-17(6-11-21)24-29-23(15-32)33-30-24/h3-12,14-15,23H,1-2,13H2,(H,29,30)
• InChIKey: MAVBLDZWEPZSLY-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.45
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde?

The IUPAC name of 3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde (CID 174612545) is 3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde.

What is the SMILES notation for 3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde?

The canonical SMILES for 3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde is O=CC1N=C(c2ccc(N3CCCc4cc(-c5ccc(C(F)(F)F)cc5)ccc43)cc2)NO1.

What is the InChIKey of 3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde?

The InChIKey is MAVBLDZWEPZSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O2/c26-25(27,28)20-8-3-16(4-9-20)18-7-12-22-19(14-18)2-1-13-31(22)21-10-5-17(6-11-21)24-29-23(15-32)33-30-24/h3-12,14-15,23H,1-2,13H2,(H,29,30).

What are the key properties of 3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde?

3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde has a molecular weight of 451.45 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde is sourced from PubChem (CID 174612545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).