2-(4-chlorophenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]isoquinolin-1-one

C24H13ClF3N3O2 — CID 51364376

IUPAC2-(4-chlorophenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]isoquinolin-1-one
SMILESO=c1c2ccccc2c(-c2nc(-c3cccc(C(F)(F)F)c3)no2)cn1-c1ccc(Cl)cc1
InChIInChI=1S/C24H13ClF3N3O2/c25-16-8-10-17(11-9-16)31-13-20(18-6-1-2-7-19(18)23(31)32)22-29-21(30-33-22)14-4-3-5-15(12-14)24(26,27)28/h1-13H
InChIKeyMJDNTLALLQKEMT-UHFFFAOYSA-N
MW467.83 g/mol
LogP6.38
Rot. Bonds3

About 2-(4-chlorophenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]isoquinolin-1-one

2-(4-chlorophenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]isoquinolin-1-one (PubChem CID 51364376) has the molecular formula C24H13ClF3N3O2 and a molecular weight of 467.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]isoquinolin-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]isoquinolin-1-one
PubChem CID51364376
Molecular FormulaC24H13ClF3N3O2
Molecular Weight467.83 g/mol
Exact Mass467.06
IUPAC Name2-(4-chlorophenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]isoquinolin-1-one
SMILESO=c1c2ccccc2c(-c2nc(-c3cccc(C(F)(F)F)c3)no2)cn1-c1ccc(Cl)cc1
InChIInChI=1S/C24H13ClF3N3O2/c25-16-8-10-17(11-9-16)31-13-20(18-6-1-2-7-19(18)23(31)32)22-29-21(30-33-22)14-4-3-5-15(12-14)24(26,27)28/h1-13H
InChIKeyMJDNTLALLQKEMT-UHFFFAOYSA-N
XLogP6.38
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.83
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-methylphenyl)isoquinolin-1-one
CID 51364299
4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one
CID 53034197
4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(3,4-dimethylphenyl)isoquinolin-1-one
CID 53082139
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one
CID 53007308
2-(4-fluorophenyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)isoquinolin-1-one
CID 51364346
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)isoquinolin-1-one
CID 53082056
2-(4-methylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928283
4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylisoquinolin-1-one
CID 53082027
4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-ethoxyphenyl)isoquinolin-1-one
CID 53082073
2-(3-fluorophenyl)-4-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]isoquinolin-1-one
CID 53082196
2-(4-methoxyphenyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one
CID 45499945
3-phenyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 19324593

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]isoquinolin-1-one?
The IUPAC name of 2-(4-chlorophenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]isoquinolin-1-one (CID 51364376) is 2-(4-chlorophenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]isoquinolin-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]isoquinolin-1-one?
The canonical SMILES for 2-(4-chlorophenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]isoquinolin-1-one is O=c1c2ccccc2c(-c2nc(-c3cccc(C(F)(F)F)c3)no2)cn1-c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]isoquinolin-1-one?
The InChIKey is MJDNTLALLQKEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13ClF3N3O2/c25-16-8-10-17(11-9-16)31-13-20(18-6-1-2-7-19(18)23(31)32)22-29-21(30-33-22)14-4-3-5-15(12-14)24(26,27)28/h1-13H.
What are the key properties of 2-(4-chlorophenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]isoquinolin-1-one?
2-(4-chlorophenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]isoquinolin-1-one has a molecular weight of 467.83 g/mol, XLogP of 6.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]isoquinolin-1-one is sourced from PubChem (CID 51364376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).