4-[7a-(ethoxymethyl)-2-(2-ethylbutanoyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile

C24H32F3N3O2 — CID 171142972

IUPAC4-[7a-(ethoxymethyl)-2-(2-ethylbutanoyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
SMILESCCOCC12CCN(c3ccc(C#N)c(C(F)(F)F)c3)CC1CN(C(=O)C(CC)CC)C2
InChIInChI=1S/C24H32F3N3O2/c1-4-17(5-2)22(31)30-14-19-13-29(10-9-23(19,15-30)16-32-6-3)20-8-7-18(12-28)21(11-20)24(25,26)27/h7-8,11,17,19H,4-6,9-10,13-16H2,1-3H3
InChIKeyJSNXEQNCSYFPHR-UHFFFAOYSA-N
MW451.53 g/mol
LogP4.70
Rot. Bonds7

About 4-[7a-(ethoxymethyl)-2-(2-ethylbutanoyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile

4-[7a-(ethoxymethyl)-2-(2-ethylbutanoyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 171142972) has the molecular formula C24H32F3N3O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 4-[7a-(ethoxymethyl)-2-(2-ethylbutanoyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[7a-(ethoxymethyl)-2-(2-ethylbutanoyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID171142972
Molecular FormulaC24H32F3N3O2
Molecular Weight451.53 g/mol
Exact Mass451.24
IUPAC Name4-[7a-(ethoxymethyl)-2-(2-ethylbutanoyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
SMILESCCOCC12CCN(c3ccc(C#N)c(C(F)(F)F)c3)CC1CN(C(=O)C(CC)CC)C2
InChIInChI=1S/C24H32F3N3O2/c1-4-17(5-2)22(31)30-14-19-13-29(10-9-23(19,15-30)16-32-6-3)20-8-7-18(12-28)21(11-20)24(25,26)27/h7-8,11,17,19H,4-6,9-10,13-16H2,1-3H3
InChIKeyJSNXEQNCSYFPHR-UHFFFAOYSA-N
XLogP4.70
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[7a-(ethoxymethyl)-2-(2-ethylbutanoyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

4-[7a-(ethoxymethyl)-2-(2-fluorobenzoyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
CID 171142968
4-[2-[2-(4-fluorophenyl)acetyl]-7a-(methoxymethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
CID 171142957
4-[5-benzoyl-3a-(ethoxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
CID 171142917
4-[7a-(hydroxymethyl)-2-(3-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
CID 171142926
2-[4-cyano-3-(trifluoromethyl)phenyl]-7a-(methoxymethyl)-N-propyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-5-carboxamide
CID 171143061
4-[7a-(methoxymethyl)-2-[2-(3-methoxyphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
CID 171142950
4-[7a-(hydroxymethyl)-5-(1-methylcyclopropanecarbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
CID 171143010
4-[5-(3-fluoro-4-methoxybenzoyl)-7a-(methoxymethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
CID 171143028
ethyl 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-4-carboxylate
CID 155926288
4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 103868182
tert-butyl 8-[4-cyano-3-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 172908838
4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 80702838

Frequently Asked Questions

What is the IUPAC name of 4-[7a-(ethoxymethyl)-2-(2-ethylbutanoyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[7a-(ethoxymethyl)-2-(2-ethylbutanoyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile (CID 171142972) is 4-[7a-(ethoxymethyl)-2-(2-ethylbutanoyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[7a-(ethoxymethyl)-2-(2-ethylbutanoyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[7a-(ethoxymethyl)-2-(2-ethylbutanoyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile is CCOCC12CCN(c3ccc(C#N)c(C(F)(F)F)c3)CC1CN(C(=O)C(CC)CC)C2.
What is the InChIKey of 4-[7a-(ethoxymethyl)-2-(2-ethylbutanoyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is JSNXEQNCSYFPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N3O2/c1-4-17(5-2)22(31)30-14-19-13-29(10-9-23(19,15-30)16-32-6-3)20-8-7-18(12-28)21(11-20)24(25,26)27/h7-8,11,17,19H,4-6,9-10,13-16H2,1-3H3.
What are the key properties of 4-[7a-(ethoxymethyl)-2-(2-ethylbutanoyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile?
4-[7a-(ethoxymethyl)-2-(2-ethylbutanoyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 451.53 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7a-(ethoxymethyl)-2-(2-ethylbutanoyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171142972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).