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

C24H18ClF3N4O2 — CID 135926477

IUPAC3-[4-[4-amino-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one
SMILESNC1CCN(c2ccc(-c3noc(=O)[nH]3)c(Cl)c2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc21
InChIInChI=1S/C24H18ClF3N4O2/c25-19-12-16(6-7-17(19)22-30-23(33)34-31-22)32-10-9-20(29)18-11-14(3-8-21(18)32)13-1-4-15(5-2-13)24(26,27)28/h1-8,11-12,20H,9-10,29H2,(H,30,31,33)
InChIKeyQVCWWRJJIMTJIM-UHFFFAOYSA-N
MW486.88 g/mol
LogP5.91
Rot. Bonds3

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

3-[4-[4-amino-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135926477) has the molecular formula C24H18ClF3N4O2 and a molecular weight of 486.88 g/mol. Its IUPAC name is 3-[4-[4-amino-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-[4-amino-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135926477
Molecular FormulaC24H18ClF3N4O2
Molecular Weight486.88 g/mol
Exact Mass486.11
IUPAC Name3-[4-[4-amino-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one
SMILESNC1CCN(c2ccc(-c3noc(=O)[nH]3)c(Cl)c2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc21
InChIInChI=1S/C24H18ClF3N4O2/c25-19-12-16(6-7-17(19)22-30-23(33)34-31-22)32-10-9-20(29)18-11-14(3-8-21(18)32)13-1-4-15(5-2-13)24(26,27)28/h1-8,11-12,20H,9-10,29H2,(H,30,31,33)
InChIKeyQVCWWRJJIMTJIM-UHFFFAOYSA-N
XLogP5.91
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.88
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[(3aS,4S,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-4H-1,2,4-oxadiazol-5-one
CID 136086842
tert-butyl N-[1-(3-chloro-4-cyanophenyl)-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 69674256
tert-butyl N-[1-[3-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 88564756
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-[6-(4-Trifluoromethyl-phenyl)-3,4-dihydro-2H-quinolin-1-yl]-phenyl}-4H-[1,2,4]oxadiazol-5-one
CID 135926521
[1-[3-Chloro-4-(5-oxo-4,5-dihydro-[1,2,4]oxadiazol-3-yl)-phenyl]-6-(4-trifluoromethyl-phenyl)-1,2,3,4-tetrahydro-quinolin-4-yl]-carbamic acid tert-butyl ester
CID 136340049
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-[2-chloro-4-[4,4-dimethyl-6-[2-(trifluoromethyl)-2,3-dihydropyridin-5-yl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136595171
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-[4-amino-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-4H-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]-4H-1,2,4-oxadiazol-5-one (CID 135926477) is 3-[4-[4-amino-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-4H-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]-4H-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]-4H-1,2,4-oxadiazol-5-one is NC1CCN(c2ccc(-c3noc(=O)[nH]3)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]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is QVCWWRJJIMTJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N4O2/c25-19-12-16(6-7-17(19)22-30-23(33)34-31-22)32-10-9-20(29)18-11-14(3-8-21(18)32)13-1-4-15(5-2-13)24(26,27)28/h1-8,11-12,20H,9-10,29H2,(H,30,31,33).
What are the key properties of 3-[4-[4-amino-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one?
3-[4-[4-amino-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 486.88 g/mol, XLogP of 5.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135926477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).