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

C25H26F3N3O2 — CID 171142917

IUPAC4-[5-benzoyl-3a-(ethoxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCCOCC12CN(C(=O)c3ccccc3)CCC1CN(c1ccc(C#N)c(C(F)(F)F)c1)C2
InChIInChI=1S/C25H26F3N3O2/c1-2-33-17-24-15-30(23(32)18-6-4-3-5-7-18)11-10-20(24)14-31(16-24)21-9-8-19(13-29)22(12-21)25(26,27)28/h3-9,12,20H,2,10-11,14-17H2,1H3
InChIKeyGMRBIUXYIYNKIY-UHFFFAOYSA-N
MW457.50 g/mol
LogP4.58
Rot. Bonds5

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

4-[5-benzoyl-3a-(ethoxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 171142917) has the molecular formula C25H26F3N3O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is 4-[5-benzoyl-3a-(ethoxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[5-benzoyl-3a-(ethoxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID171142917
Molecular FormulaC25H26F3N3O2
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Name4-[5-benzoyl-3a-(ethoxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCCOCC12CN(C(=O)c3ccccc3)CCC1CN(c1ccc(C#N)c(C(F)(F)F)c1)C2
InChIInChI=1S/C25H26F3N3O2/c1-2-33-17-24-15-30(23(32)18-6-4-3-5-7-18)11-10-20(24)14-31(16-24)21-9-8-19(13-29)22(12-21)25(26,27)28/h3-9,12,20H,2,10-11,14-17H2,1H3
InChIKeyGMRBIUXYIYNKIY-UHFFFAOYSA-N
XLogP4.58
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[5-benzoyl-3a-(ethoxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-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-[7a-(ethoxymethyl)-2-(2-ethylbutanoyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
CID 171142972
4-[7a-(hydroxymethyl)-2-(3-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
CID 171142926
4-[7a-(hydroxymethyl)-5-(1-methylcyclopropanecarbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
CID 171143010
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-[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-[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-[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
2-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122062329
2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid
CID 118525294
4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 138991932

Frequently Asked Questions

What is the IUPAC name of 4-[5-benzoyl-3a-(ethoxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[5-benzoyl-3a-(ethoxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile (CID 171142917) is 4-[5-benzoyl-3a-(ethoxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[5-benzoyl-3a-(ethoxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[5-benzoyl-3a-(ethoxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile is CCOCC12CN(C(=O)c3ccccc3)CCC1CN(c1ccc(C#N)c(C(F)(F)F)c1)C2.
What is the InChIKey of 4-[5-benzoyl-3a-(ethoxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is GMRBIUXYIYNKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O2/c1-2-33-17-24-15-30(23(32)18-6-4-3-5-7-18)11-10-20(24)14-31(16-24)21-9-8-19(13-29)22(12-21)25(26,27)28/h3-9,12,20H,2,10-11,14-17H2,1H3.
What are the key properties of 4-[5-benzoyl-3a-(ethoxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[5-benzoyl-3a-(ethoxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 457.50 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-benzoyl-3a-(ethoxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171142917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).