2-[(2-methoxy-4-pyridinyl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one

C18H13F3N4O3 — CID 134537709

IUPAC2-[(2-methoxy-4-pyridinyl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
SMILESCOc1cc(CN2Cc3ccc(-c4noc(C(F)(F)F)n4)cc3C2=O)ccn1
InChIInChI=1S/C18H13F3N4O3/c1-27-14-6-10(4-5-22-14)8-25-9-12-3-2-11(7-13(12)16(25)26)15-23-17(28-24-15)18(19,20)21/h2-7H,8-9H2,1H3
InChIKeyJNIIXQJQJDNEPZ-UHFFFAOYSA-N
MW390.32 g/mol
LogP3.32
Rot. Bonds4

About 2-[(2-methoxy-4-pyridinyl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one

2-[(2-methoxy-4-pyridinyl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one (PubChem CID 134537709) has the molecular formula C18H13F3N4O3 and a molecular weight of 390.32 g/mol. Its IUPAC name is 2-[(2-methoxy-4-pyridinyl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(2-methoxy-4-pyridinyl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
PubChem CID134537709
Molecular FormulaC18H13F3N4O3
Molecular Weight390.32 g/mol
Exact Mass390.09
IUPAC Name2-[(2-methoxy-4-pyridinyl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
SMILESCOc1cc(CN2Cc3ccc(-c4noc(C(F)(F)F)n4)cc3C2=O)ccn1
InChIInChI=1S/C18H13F3N4O3/c1-27-14-6-10(4-5-22-14)8-25-9-12-3-2-11(7-13(12)16(25)26)15-23-17(28-24-15)18(19,20)21/h2-7H,8-9H2,1H3
InChIKeyJNIIXQJQJDNEPZ-UHFFFAOYSA-N
XLogP3.32
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
2,2,2-trifluoro-N-[2-[(2-methoxy-4-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide
CID 171928286
2-[(1S)-1-(4-fluoro-2-methoxyphenyl)ethyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
CID 134537759
2-[1-(4-fluorophenyl)ethyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
CID 134537714
1-[(3,5-dimethoxyphenyl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one
CID 145423086
2-benzyl-3,3-dimethyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]isoindol-1-one
CID 134537749
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
N-ethyl-4-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]-3-phenylpiperidine-1-carboxamide
CID 140767370
N,N-dimethyl-3-oxo-4-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazine-1-carboxamide
CID 129188265
4-methyl-6-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4,7-dihydrofuro[2,3-c]pyridin-5-one
CID 166851165
[(3R,4S)-3-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]oxan-4-yl] carbamate
CID 175092692

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-4-pyridinyl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(2-methoxy-4-pyridinyl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one (CID 134537709) is 2-[(2-methoxy-4-pyridinyl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(2-methoxy-4-pyridinyl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(2-methoxy-4-pyridinyl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one is COc1cc(CN2Cc3ccc(-c4noc(C(F)(F)F)n4)cc3C2=O)ccn1.
What is the InChIKey of 2-[(2-methoxy-4-pyridinyl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one?
The InChIKey is JNIIXQJQJDNEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O3/c1-27-14-6-10(4-5-22-14)8-25-9-12-3-2-11(7-13(12)16(25)26)15-23-17(28-24-15)18(19,20)21/h2-7H,8-9H2,1H3.
What are the key properties of 2-[(2-methoxy-4-pyridinyl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one?
2-[(2-methoxy-4-pyridinyl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one has a molecular weight of 390.32 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-4-pyridinyl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 134537709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).