3-[4-[8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one

C24H18F3N3O2 — CID 136932221

IUPAC3-[4-[8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2ccc(N3CCCc4cccc(-c5ccc(C(F)(F)F)cc5)c43)cc2)no1
InChIInChI=1S/C24H18F3N3O2/c25-24(26,27)18-10-6-15(7-11-18)20-5-1-3-16-4-2-14-30(21(16)20)19-12-8-17(9-13-19)22-28-23(31)32-29-22/h1,3,5-13H,2,4,14H2,(H,28,29,31)
InChIKeyYDGPLNIEUXBHEP-UHFFFAOYSA-N
MW437.42 g/mol
LogP5.80
Rot. Bonds3

About 3-[4-[8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[4-[8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136932221) has the molecular formula C24H18F3N3O2 and a molecular weight of 437.42 g/mol. Its IUPAC name is 3-[4-[8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-[8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136932221
Molecular FormulaC24H18F3N3O2
Molecular Weight437.42 g/mol
Exact Mass437.14
IUPAC Name3-[4-[8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2ccc(N3CCCc4cccc(-c5ccc(C(F)(F)F)cc5)c43)cc2)no1
InChIInChI=1S/C24H18F3N3O2/c25-24(26,27)18-10-6-15(7-11-18)20-5-1-3-16-4-2-14-30(21(16)20)19-12-8-17(9-13-19)22-28-23(31)32-29-22/h1,3,5-13H,2,4,14H2,(H,28,29,31)
InChIKeyYDGPLNIEUXBHEP-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

CID 86665131
CID 86665131
CID 87237874
CID 87237874
CID 89121330
CID 89121330
CID 135926475
CID 135926475
CID 135926477
CID 135926477
CID 135926490
CID 135926490
CID 135926521
CID 135926521
CID 136340050
CID 136340050
CID 136595173
CID 136595173
CID 136932225
CID 136932225
CID 136932228
CID 136932228
CID 136932233
CID 136932233

Frequently Asked Questions

What is the IUPAC name of 3-[4-[8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-[8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 136932221) is 3-[4-[8-[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-[8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-[8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(-c2ccc(N3CCCc4cccc(-c5ccc(C(F)(F)F)cc5)c43)cc2)no1.
What is the InChIKey of 3-[4-[8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is YDGPLNIEUXBHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O2/c25-24(26,27)18-10-6-15(7-11-18)20-5-1-3-16-4-2-14-30(21(16)20)19-12-8-17(9-13-19)22-28-23(31)32-29-22/h1,3,5-13H,2,4,14H2,(H,28,29,31).
What are the key properties of 3-[4-[8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[4-[8-[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-[8-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136932221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).