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

C25H20ClF3N4O2 — CID 174627009

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

3-[4-[4-amino-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde (PubChem CID 174627009) has the molecular formula C25H20ClF3N4O2 and a molecular weight of 500.91 g/mol. Its IUPAC name is 3-[4-[4-amino-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde.

Molecular Properties

• Compound Name: 3-[4-[4-amino-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde
• PubChem CID: 174627009
• Molecular Formula: C25H20ClF3N4O2
• Molecular Weight: 500.91 g/mol
• Exact Mass: 500.12
• IUPAC Name: 3-[4-[4-amino-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde
• SMILES: NC1CCN(c2ccc(C3=NC(C=O)ON3)c(Cl)c2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc21
• InChI: InChI=1S/C25H20ClF3N4O2/c26-20-12-17(6-7-18(20)24-31-23(13-34)35-32-24)33-10-9-21(30)19-11-15(3-8-22(19)33)14-1-4-16(5-2-14)25(27,28)29/h1-8,11-13,21,23H,9-10,30H2,(H,31,32)
• InChIKey: HBJPCVIIZASMMT-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 79.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.91
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
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-[4-[4-amino-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde?

The IUPAC name of 3-[4-[4-amino-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde (CID 174627009) is 3-[4-[4-amino-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde.

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

The canonical SMILES for 3-[4-[4-amino-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde is NC1CCN(c2ccc(C3=NC(C=O)ON3)c(Cl)c2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc21.

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

The InChIKey is HBJPCVIIZASMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N4O2/c26-20-12-17(6-7-18(20)24-31-23(13-34)35-32-24)33-10-9-21(30)19-11-15(3-8-22(19)33)14-1-4-16(5-2-14)25(27,28)29/h1-8,11-13,21,23H,9-10,30H2,(H,31,32).

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

3-[4-[4-amino-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde has a molecular weight of 500.91 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-amino-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde is sourced from PubChem (CID 174627009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).