3-[4-[4-amino-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-4-tert-butyl-1,2,4-oxadiazol-5-one

C28H26ClF3N4O2 — CID 143907417

About 3-[4-[4-amino-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-4-tert-butyl-1,2,4-oxadiazol-5-one

3-[4-[4-amino-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-4-tert-butyl-1,2,4-oxadiazol-5-one (PubChem CID 143907417) has the molecular formula C28H26ClF3N4O2 and a molecular weight of 542.99 g/mol. Its IUPAC name is 3-[4-[4-amino-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-4-tert-butyl-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[4-[4-amino-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-4-tert-butyl-1,2,4-oxadiazol-5-one
• PubChem CID: 143907417
• Molecular Formula: C28H26ClF3N4O2
• Molecular Weight: 542.99 g/mol
• Exact Mass: 542.17
• IUPAC Name: 3-[4-[4-amino-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-4-tert-butyl-1,2,4-oxadiazol-5-one
• SMILES: CC(C)(C)n1c(-c2ccc(N3CCC(N)c4cc(-c5ccc(C(F)(F)F)cc5)ccc43)cc2Cl)noc1=O
• InChI: InChI=1S/C28H26ClF3N4O2/c1-27(2,3)36-25(34-38-26(36)37)20-10-9-19(15-22(20)29)35-13-12-23(33)21-14-17(6-11-24(21)35)16-4-7-18(8-5-16)28(30,31)32/h4-11,14-15,23H,12-13,33H2,1-3H3
• InChIKey: WKCUPGSYIXPJPB-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 77.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.99
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]-4-tert-butyl-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[4-[4-amino-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-4-tert-butyl-1,2,4-oxadiazol-5-one (CID 143907417) is 3-[4-[4-amino-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-4-tert-butyl-1,2,4-oxadiazol-5-one.

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

The canonical SMILES for 3-[4-[4-amino-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-4-tert-butyl-1,2,4-oxadiazol-5-one is CC(C)(C)n1c(-c2ccc(N3CCC(N)c4cc(-c5ccc(C(F)(F)F)cc5)ccc43)cc2Cl)noc1=O.

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

The InChIKey is WKCUPGSYIXPJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N4O2/c1-27(2,3)36-25(34-38-26(36)37)20-10-9-19(15-22(20)29)35-13-12-23(33)21-14-17(6-11-24(21)35)16-4-7-18(8-5-16)28(30,31)32/h4-11,14-15,23H,12-13,33H2,1-3H3.

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

3-[4-[4-amino-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-4-tert-butyl-1,2,4-oxadiazol-5-one has a molecular weight of 542.99 g/mol, XLogP of 7.14, 3 rotatable bonds, 1 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]-4-tert-butyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 143907417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).