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

C24H18F3N3O2 — CID 135926521

IUPAC3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2ccc(N3CCCc4cc(-c5ccc(C(F)(F)F)cc5)ccc43)cc2)no1
InChIInChI=1S/C24H18F3N3O2/c25-24(26,27)19-8-3-15(4-9-19)17-7-12-21-18(14-17)2-1-13-30(21)20-10-5-16(6-11-20)22-28-23(31)32-29-22/h3-12,14H,1-2,13H2,(H,28,29,31)
InChIKeyCHPLPOLOBHINJB-UHFFFAOYSA-N
MW437.42 g/mol
LogP5.80
Rot. Bonds3

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

3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135926521) has the molecular formula C24H18F3N3O2 and a molecular weight of 437.42 g/mol. Its IUPAC name is 3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135926521
Molecular FormulaC24H18F3N3O2
Molecular Weight437.42 g/mol
Exact Mass437.14
IUPAC Name3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2ccc(N3CCCc4cc(-c5ccc(C(F)(F)F)cc5)ccc43)cc2)no1
InChIInChI=1S/C24H18F3N3O2/c25-24(26,27)19-8-3-15(4-9-19)17-7-12-21-18(14-17)2-1-13-30(21)20-10-5-16(6-11-20)22-28-23(31)32-29-22/h3-12,14H,1-2,13H2,(H,28,29,31)
InChIKeyCHPLPOLOBHINJB-UHFFFAOYSA-N
XLogP5.80
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.42
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-Hydroxy-4-[6-(4-trifluoromethyl-phenyl)-3,4-dihydro-2H-quinolin-1-yl]-benzamidine
CID 86665131
N'-hydroxy-4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide
CID 87237874
[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]methanimine
CID 89121330
3-{2-Chloro-4-[4,4-dimethyl-6-(4-trifluoromethyl-phenyl)-3,4-dihydro-2H-quinolin-1-yl]-phenyl}-4H-[1,2,4]oxadiazol-5-one
CID 135926475
3-{4-[4-Amino-6-(4-trifluoromethyl-phenyl)-3,4-dihydro-2H-quinolin-1-yl]-2-chloro-phenyl}-4H-[1,2,4]oxadiazol-5-one
CID 135926477
3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-fluorophenyl]-4H-1,2,4-oxadiazol-5-one
CID 135926490
3-[2-chloro-4-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136340050
3-[4-[[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfinyl]-2-fluorophenyl]-4H-1,2,4-oxadiazol-5-one
CID 136595173
3-[4-[8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136932221
3-[2-chloro-4-[3,3-dimethyl-8-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136932225
3-[4-[4-amino-8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one
CID 136932228
3-[2-chloro-4-[4,4-dimethyl-8-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136932233

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 135926521) is 3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]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]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is CHPLPOLOBHINJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O2/c25-24(26,27)19-8-3-15(4-9-19)17-7-12-21-18(14-17)2-1-13-30(21)20-10-5-16(6-11-20)22-28-23(31)32-29-22/h3-12,14H,1-2,13H2,(H,28,29,31).
What are the key properties of 3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 437.42 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135926521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).