2-benzyl-3,3-dimethyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]isoindol-1-one

C20H16F3N3O2 — CID 134537749

IUPAC2-benzyl-3,3-dimethyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]isoindol-1-one
SMILESCC1(C)c2ccc(-c3noc(C(F)(F)F)n3)cc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C20H16F3N3O2/c1-19(2)15-9-8-13(16-24-18(28-25-16)20(21,22)23)10-14(15)17(27)26(19)11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyNSFLMOOCSYQCFO-UHFFFAOYSA-N
MW387.36 g/mol
LogP4.65
Rot. Bonds3

About 2-benzyl-3,3-dimethyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]isoindol-1-one

2-benzyl-3,3-dimethyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]isoindol-1-one (PubChem CID 134537749) has the molecular formula C20H16F3N3O2 and a molecular weight of 387.36 g/mol. Its IUPAC name is 2-benzyl-3,3-dimethyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]isoindol-1-one.

Molecular Properties

Compound Name2-benzyl-3,3-dimethyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]isoindol-1-one
PubChem CID134537749
Molecular FormulaC20H16F3N3O2
Molecular Weight387.36 g/mol
Exact Mass387.12
IUPAC Name2-benzyl-3,3-dimethyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]isoindol-1-one
SMILESCC1(C)c2ccc(-c3noc(C(F)(F)F)n3)cc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C20H16F3N3O2/c1-19(2)15-9-8-13(16-24-18(28-25-16)20(21,22)23)10-14(15)17(27)26(19)11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyNSFLMOOCSYQCFO-UHFFFAOYSA-N
XLogP4.65
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-benzyl-3,3-dimethyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]isoindol-1-one with MolForge

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Related Compounds

N,N-dimethyl-3-[[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]methyl]benzamide
CID 134537777
3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1H-pyrazol-5-one
CID 139532702
2-[(2-methoxy-4-pyridinyl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
CID 134537709
3-(3-benzylsulfanylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 175179860
N-ethyl-4-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]-3-phenylpiperidine-1-carboxamide
CID 140767370
4-methyl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-2-one
CID 137358408
1-[(3,5-dimethoxyphenyl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one
CID 145423086
2-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanamine
CID 123768629
2-[1-(4-fluorophenyl)ethyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
CID 134537714
3-[4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 166793542
N-(1-benzylpiperidin-4-yl)-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489850
3-[4-(triazolo[4,5-b]pyridin-4-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 135353242

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3,3-dimethyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]isoindol-1-one?
The IUPAC name of 2-benzyl-3,3-dimethyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]isoindol-1-one (CID 134537749) is 2-benzyl-3,3-dimethyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]isoindol-1-one.
What is the SMILES notation for 2-benzyl-3,3-dimethyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]isoindol-1-one?
The canonical SMILES for 2-benzyl-3,3-dimethyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]isoindol-1-one is CC1(C)c2ccc(-c3noc(C(F)(F)F)n3)cc2C(=O)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3,3-dimethyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]isoindol-1-one?
The InChIKey is NSFLMOOCSYQCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2/c1-19(2)15-9-8-13(16-24-18(28-25-16)20(21,22)23)10-14(15)17(27)26(19)11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3.
What are the key properties of 2-benzyl-3,3-dimethyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]isoindol-1-one?
2-benzyl-3,3-dimethyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]isoindol-1-one has a molecular weight of 387.36 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3,3-dimethyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]isoindol-1-one is sourced from PubChem (CID 134537749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).