2-[3-[3-[3-oxo-5-(piperidin-1-ylmethyl)-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetonitrile

C27H28F3N3O — CID 155450493

IUPAC2-[3-[3-[3-oxo-5-(piperidin-1-ylmethyl)-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetonitrile
SMILESN#CCC1CC(c2cccc(N3Cc4c(cc(CN5CCCCC5)cc4C(F)(F)F)C3=O)c2)C1
InChIInChI=1S/C27H28F3N3O/c28-27(29,30)25-14-19(16-32-9-2-1-3-10-32)13-23-24(25)17-33(26(23)34)22-6-4-5-20(15-22)21-11-18(12-21)7-8-31/h4-6,13-15,18,21H,1-3,7,9-12,16-17H2
InChIKeyCNTZIBHUFGWHBE-UHFFFAOYSA-N
MW467.54 g/mol
LogP6.26
Rot. Bonds5

About 2-[3-[3-[3-oxo-5-(piperidin-1-ylmethyl)-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetonitrile

2-[3-[3-[3-oxo-5-(piperidin-1-ylmethyl)-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetonitrile (PubChem CID 155450493) has the molecular formula C27H28F3N3O and a molecular weight of 467.54 g/mol. Its IUPAC name is 2-[3-[3-[3-oxo-5-(piperidin-1-ylmethyl)-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[3-[3-oxo-5-(piperidin-1-ylmethyl)-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetonitrile
PubChem CID155450493
Molecular FormulaC27H28F3N3O
Molecular Weight467.54 g/mol
Exact Mass467.22
IUPAC Name2-[3-[3-[3-oxo-5-(piperidin-1-ylmethyl)-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetonitrile
SMILESN#CCC1CC(c2cccc(N3Cc4c(cc(CN5CCCCC5)cc4C(F)(F)F)C3=O)c2)C1
InChIInChI=1S/C27H28F3N3O/c28-27(29,30)25-14-19(16-32-9-2-1-3-10-32)13-23-24(25)17-33(26(23)34)22-6-4-5-20(15-22)21-11-18(12-21)7-8-31/h4-6,13-15,18,21H,1-3,7,9-12,16-17H2
InChIKeyCNTZIBHUFGWHBE-UHFFFAOYSA-N
XLogP6.26
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[3-[3-[3-oxo-5-(piperidin-1-ylmethyl)-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetonitrile with MolForge

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Related Compounds

6-(morpholin-4-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155324550
2-[3-(3-ethynylcyclobutyl)phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde
CID 178119762
2-[3-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]phenyl]-6-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155200505
3-[3-[5-(7-formyl-2-azaspiro[3.5]nonan-2-yl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carbonitrile
CID 174256273
6-(chloromethyl)-2-(3-cyclopropylphenyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole
CID 178119557
6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[3-methyl-1-(1H-1,2,4-triazol-5-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 176546000
1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidine-4-carbonitrile
CID 139349819
2-[3-[3-[5-methyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]acetonitrile
CID 175574396
3-[3-[7-(1,1-difluoroethyl)-5-[[3-(methoxymethyl)azepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]phenyl]-3-[(1,2-dimethyltriazet-4-yl)methyl]cyclobutane-1-carbonitrile
CID 155725585
3-[3-[5-[[2-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
CID 155324572
1-[3-[5-[[(2R)-2-(cyanomethyl)morpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N,3-dimethyl-N-(methylamino)cyclobutane-1-carboximidamide
CID 155749498
6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165410713

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-oxo-5-(piperidin-1-ylmethyl)-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetonitrile?
The IUPAC name of 2-[3-[3-[3-oxo-5-(piperidin-1-ylmethyl)-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetonitrile (CID 155450493) is 2-[3-[3-[3-oxo-5-(piperidin-1-ylmethyl)-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetonitrile.
What is the SMILES notation for 2-[3-[3-[3-oxo-5-(piperidin-1-ylmethyl)-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetonitrile?
The canonical SMILES for 2-[3-[3-[3-oxo-5-(piperidin-1-ylmethyl)-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetonitrile is N#CCC1CC(c2cccc(N3Cc4c(cc(CN5CCCCC5)cc4C(F)(F)F)C3=O)c2)C1.
What is the InChIKey of 2-[3-[3-[3-oxo-5-(piperidin-1-ylmethyl)-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetonitrile?
The InChIKey is CNTZIBHUFGWHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O/c28-27(29,30)25-14-19(16-32-9-2-1-3-10-32)13-23-24(25)17-33(26(23)34)22-6-4-5-20(15-22)21-11-18(12-21)7-8-31/h4-6,13-15,18,21H,1-3,7,9-12,16-17H2.
What are the key properties of 2-[3-[3-[3-oxo-5-(piperidin-1-ylmethyl)-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetonitrile?
2-[3-[3-[3-oxo-5-(piperidin-1-ylmethyl)-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetonitrile has a molecular weight of 467.54 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3-oxo-5-(piperidin-1-ylmethyl)-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetonitrile is sourced from PubChem (CID 155450493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).