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

C26H22ClF3N4O2 — CID 174612554

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

3-[2-chloro-4-[4,4-dimethyl-6-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroquinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde (PubChem CID 174612554) has the molecular formula C26H22ClF3N4O2 and a molecular weight of 514.94 g/mol. Its IUPAC name is 3-[2-chloro-4-[4,4-dimethyl-6-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroquinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde.

Molecular Properties

• Compound Name: 3-[2-chloro-4-[4,4-dimethyl-6-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroquinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde
• PubChem CID: 174612554
• Molecular Formula: C26H22ClF3N4O2
• Molecular Weight: 514.94 g/mol
• Exact Mass: 514.14
• IUPAC Name: 3-[2-chloro-4-[4,4-dimethyl-6-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroquinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde
• SMILES: CC1(C)CCN(c2ccc(C3=NC(C=O)ON3)c(Cl)c2)c2ccc(-c3ccc(C(F)(F)F)nc3)cc21
• InChI: InChI=1S/C26H22ClF3N4O2/c1-25(2)9-10-34(17-5-6-18(20(27)12-17)24-32-23(14-35)36-33-24)21-7-3-15(11-19(21)25)16-4-8-22(31-13-16)26(28,29)30/h3-8,11-14,23H,9-10H2,1-2H3,(H,32,33)
• InChIKey: JFKYQMLYYIRFFE-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 66.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.94
LogP ≤ 5	6.05
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-[4,4-dimethyl-6-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroquinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde?

The IUPAC name of 3-[2-chloro-4-[4,4-dimethyl-6-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroquinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde (CID 174612554) is 3-[2-chloro-4-[4,4-dimethyl-6-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroquinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde.

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

The canonical SMILES for 3-[2-chloro-4-[4,4-dimethyl-6-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroquinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde is CC1(C)CCN(c2ccc(C3=NC(C=O)ON3)c(Cl)c2)c2ccc(-c3ccc(C(F)(F)F)nc3)cc21.

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

The InChIKey is JFKYQMLYYIRFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N4O2/c1-25(2)9-10-34(17-5-6-18(20(27)12-17)24-32-23(14-35)36-33-24)21-7-3-15(11-19(21)25)16-4-8-22(31-13-16)26(28,29)30/h3-8,11-14,23H,9-10H2,1-2H3,(H,32,33).

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

3-[2-chloro-4-[4,4-dimethyl-6-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroquinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde has a molecular weight of 514.94 g/mol, XLogP of 6.05, 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-[4,4-dimethyl-6-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroquinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde is sourced from PubChem (CID 174612554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).