2-[(1S)-1-(4-fluoro-2-methoxyphenyl)ethyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one

C20H15F4N3O3 — CID 134537759

IUPAC2-[(1S)-1-(4-fluoro-2-methoxyphenyl)ethyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
SMILESCOc1cc(F)ccc1[C@H](C)N1Cc2ccc(-c3noc(C(F)(F)F)n3)cc2C1=O
InChIInChI=1S/C20H15F4N3O3/c1-10(14-6-5-13(21)8-16(14)29-2)27-9-12-4-3-11(7-15(12)18(27)28)17-25-19(30-26-17)20(22,23)24/h3-8,10H,9H2,1-2H3/t10-/m0/s1
InChIKeySLQCRFPQWLLTQR-JTQLQIEISA-N
MW421.35 g/mol
LogP4.62
Rot. Bonds4

About 2-[(1S)-1-(4-fluoro-2-methoxyphenyl)ethyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one

2-[(1S)-1-(4-fluoro-2-methoxyphenyl)ethyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one (PubChem CID 134537759) has the molecular formula C20H15F4N3O3 and a molecular weight of 421.35 g/mol. Its IUPAC name is 2-[(1S)-1-(4-fluoro-2-methoxyphenyl)ethyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1S)-1-(4-fluoro-2-methoxyphenyl)ethyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
PubChem CID134537759
Molecular FormulaC20H15F4N3O3
Molecular Weight421.35 g/mol
Exact Mass421.10
IUPAC Name2-[(1S)-1-(4-fluoro-2-methoxyphenyl)ethyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
SMILESCOc1cc(F)ccc1[C@H](C)N1Cc2ccc(-c3noc(C(F)(F)F)n3)cc2C1=O
InChIInChI=1S/C20H15F4N3O3/c1-10(14-6-5-13(21)8-16(14)29-2)27-9-12-4-3-11(7-15(12)18(27)28)17-25-19(30-26-17)20(22,23)24/h3-8,10H,9H2,1-2H3/t10-/m0/s1
InChIKeySLQCRFPQWLLTQR-JTQLQIEISA-N
XLogP4.62
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(4-fluorophenyl)ethyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
CID 134537714
2-[(2-methoxy-4-pyridinyl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
CID 134537709
N-[1-(2-methoxyphenyl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine
CID 155413568
N,N-dimethyl-3-[[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]methyl]benzamide
CID 134537777
[(3R,4S)-3-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]oxan-4-yl] carbamate
CID 175092692
3-(3-fluorophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 90464045
2-[(3S,4R)-1-benzoyl-4-phenylpyrrolidin-3-yl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
CID 140767376
N-[(1R,2R)-1-methyl-2-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]cyclohexyl]cyclopropanecarboxamide
CID 140767346
6-bromo-2-[(5-fluoro-2-methoxyphenyl)-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]-3H-isoindol-1-one
CID 164883978
2-[(3S,4R)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
CID 126485416
2-benzyl-3,3-dimethyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]isoindol-1-one
CID 134537749
N-ethyl-4-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]-3-phenylpiperidine-1-carboxamide
CID 140767370

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(4-fluoro-2-methoxyphenyl)ethyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(1S)-1-(4-fluoro-2-methoxyphenyl)ethyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one (CID 134537759) is 2-[(1S)-1-(4-fluoro-2-methoxyphenyl)ethyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1S)-1-(4-fluoro-2-methoxyphenyl)ethyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(1S)-1-(4-fluoro-2-methoxyphenyl)ethyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one is COc1cc(F)ccc1[C@H](C)N1Cc2ccc(-c3noc(C(F)(F)F)n3)cc2C1=O.
What is the InChIKey of 2-[(1S)-1-(4-fluoro-2-methoxyphenyl)ethyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one?
The InChIKey is SLQCRFPQWLLTQR-JTQLQIEISA-N. The full InChI is InChI=1S/C20H15F4N3O3/c1-10(14-6-5-13(21)8-16(14)29-2)27-9-12-4-3-11(7-15(12)18(27)28)17-25-19(30-26-17)20(22,23)24/h3-8,10H,9H2,1-2H3/t10-/m0/s1.
What are the key properties of 2-[(1S)-1-(4-fluoro-2-methoxyphenyl)ethyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one?
2-[(1S)-1-(4-fluoro-2-methoxyphenyl)ethyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one has a molecular weight of 421.35 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(4-fluoro-2-methoxyphenyl)ethyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 134537759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).