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

C24H18ClF3N4O2 — CID 174612550

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

3-[2-chloro-4-[6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde (PubChem CID 174612550) has the molecular formula C24H18ClF3N4O2 and a molecular weight of 486.88 g/mol. Its IUPAC name is 3-[2-chloro-4-[6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde.

Molecular Properties

• Compound Name: 3-[2-chloro-4-[6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde
• PubChem CID: 174612550
• Molecular Formula: C24H18ClF3N4O2
• Molecular Weight: 486.88 g/mol
• Exact Mass: 486.11
• IUPAC Name: 3-[2-chloro-4-[6-[6-(trifluoromethyl)-3-pyridinyl]-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)nc5)ccc43)cc2Cl)NO1
• InChI: InChI=1S/C24H18ClF3N4O2/c25-19-11-17(5-6-18(19)23-30-22(13-33)34-31-23)32-9-1-2-15-10-14(3-7-20(15)32)16-4-8-21(29-12-16)24(26,27)28/h3-8,10-13,22H,1-2,9H2,(H,30,31)
• InChIKey: NEHUREOOPMIPGG-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 66.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.88
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[2-chloro-4-[6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde (CID 174612550) is 3-[2-chloro-4-[6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde.

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

The canonical SMILES for 3-[2-chloro-4-[6-[6-(trifluoromethyl)-3-pyridinyl]-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)nc5)ccc43)cc2Cl)NO1.

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

The InChIKey is NEHUREOOPMIPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N4O2/c25-19-11-17(5-6-18(19)23-30-22(13-33)34-31-23)32-9-1-2-15-10-14(3-7-20(15)32)16-4-8-21(29-12-16)24(26,27)28/h3-8,10-13,22H,1-2,9H2,(H,30,31).

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

3-[2-chloro-4-[6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde has a molecular weight of 486.88 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-4-[6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde is sourced from PubChem (CID 174612550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).