3-oxo-2-(pyridin-3-ylmethyl)-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile

C16H10F3N3O — CID 110449072

IUPAC3-oxo-2-(pyridin-3-ylmethyl)-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile
SMILESN#CC1c2cc(C(F)(F)F)ccc2C(=O)N1Cc1cccnc1
InChIInChI=1S/C16H10F3N3O/c17-16(18,19)11-3-4-12-13(6-11)14(7-20)22(15(12)23)9-10-2-1-5-21-8-10/h1-6,8,14H,9H2
InChIKeySBEBMNQRJQCTEL-UHFFFAOYSA-N
MW317.27 g/mol
LogP3.32
Rot. Bonds2

About 3-oxo-2-(pyridin-3-ylmethyl)-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile

3-oxo-2-(pyridin-3-ylmethyl)-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile (PubChem CID 110449072) has the molecular formula C16H10F3N3O and a molecular weight of 317.27 g/mol. Its IUPAC name is 3-oxo-2-(pyridin-3-ylmethyl)-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name3-oxo-2-(pyridin-3-ylmethyl)-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile
PubChem CID110449072
Molecular FormulaC16H10F3N3O
Molecular Weight317.27 g/mol
Exact Mass317.08
IUPAC Name3-oxo-2-(pyridin-3-ylmethyl)-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile
SMILESN#CC1c2cc(C(F)(F)F)ccc2C(=O)N1Cc1cccnc1
InChIInChI=1S/C16H10F3N3O/c17-16(18,19)11-3-4-12-13(6-11)14(7-20)22(15(12)23)9-10-2-1-5-21-8-10/h1-6,8,14H,9H2
InChIKeySBEBMNQRJQCTEL-UHFFFAOYSA-N
XLogP3.32
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(dimethylamino)-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-1-carbonitrile
CID 110448449
methyl 3-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]propanoate
CID 110449065
2-(1-hydroxybutan-2-yl)-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile
CID 110449055
6-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]-3-oxo-1H-isoindole-1-carbonitrile
CID 110448453
3-(4-tert-butylphenyl)-1-oxo-2-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxylic acid
CID 134091293
2-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]acetonitrile
CID 46316257
(3S,6S)-3,6-dimethyl-1,4-bis(pyridin-3-ylmethyl)piperazine-2,5-dione
CID 155810252
(3R)-2-(pyridin-3-ylmethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51440910
3-phenyl-1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110594411
5-methyl-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 132597790
2-pyridin-3-yl-5-(trifluoromethyl)phenol
CID 46317345
2-[(3-cyanophenyl)methyl]-3-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 68772312

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-(pyridin-3-ylmethyl)-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile?
The IUPAC name of 3-oxo-2-(pyridin-3-ylmethyl)-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile (CID 110449072) is 3-oxo-2-(pyridin-3-ylmethyl)-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 3-oxo-2-(pyridin-3-ylmethyl)-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile?
The canonical SMILES for 3-oxo-2-(pyridin-3-ylmethyl)-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile is N#CC1c2cc(C(F)(F)F)ccc2C(=O)N1Cc1cccnc1.
What is the InChIKey of 3-oxo-2-(pyridin-3-ylmethyl)-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile?
The InChIKey is SBEBMNQRJQCTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O/c17-16(18,19)11-3-4-12-13(6-11)14(7-20)22(15(12)23)9-10-2-1-5-21-8-10/h1-6,8,14H,9H2.
What are the key properties of 3-oxo-2-(pyridin-3-ylmethyl)-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile?
3-oxo-2-(pyridin-3-ylmethyl)-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile has a molecular weight of 317.27 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-(pyridin-3-ylmethyl)-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110449072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).