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

C26H28F3N3O3 — CID 171142950

IUPAC4-[7a-(methoxymethyl)-2-[2-(3-methoxyphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
SMILESCOCC12CCN(c3ccc(C#N)c(C(F)(F)F)c3)CC1CN(C(=O)Cc1cccc(OC)c1)C2
InChIInChI=1S/C26H28F3N3O3/c1-34-17-25-8-9-31(21-7-6-19(13-30)23(12-21)26(27,28)29)14-20(25)15-32(16-25)24(33)11-18-4-3-5-22(10-18)35-2/h3-7,10,12,20H,8-9,11,14-17H2,1-2H3
InChIKeyOLGVNAMILLSXMB-UHFFFAOYSA-N
MW487.52 g/mol
LogP4.13
Rot. Bonds6

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

4-[7a-(methoxymethyl)-2-[2-(3-methoxyphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 171142950) has the molecular formula C26H28F3N3O3 and a molecular weight of 487.52 g/mol. Its IUPAC name is 4-[7a-(methoxymethyl)-2-[2-(3-methoxyphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[7a-(methoxymethyl)-2-[2-(3-methoxyphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID171142950
Molecular FormulaC26H28F3N3O3
Molecular Weight487.52 g/mol
Exact Mass487.21
IUPAC Name4-[7a-(methoxymethyl)-2-[2-(3-methoxyphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
SMILESCOCC12CCN(c3ccc(C#N)c(C(F)(F)F)c3)CC1CN(C(=O)Cc1cccc(OC)c1)C2
InChIInChI=1S/C26H28F3N3O3/c1-34-17-25-8-9-31(21-7-6-19(13-30)23(12-21)26(27,28)29)14-20(25)15-32(16-25)24(33)11-18-4-3-5-22(10-18)35-2/h3-7,10,12,20H,8-9,11,14-17H2,1-2H3
InChIKeyOLGVNAMILLSXMB-UHFFFAOYSA-N
XLogP4.13
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[7a-(methoxymethyl)-2-[2-(3-methoxyphenyl)acetyl]-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-[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-(hydroxymethyl)-2-(3-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
CID 171142926
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
2-chloro-4-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]benzonitrile
CID 133299073
4-[7a-(hydroxymethyl)-5-(1-methylcyclopropanecarbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
CID 171143010
1-[(4aR,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(3-methoxyphenyl)ethanone
CID 97363079
4-[5-benzoyl-3a-(ethoxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
CID 171142917
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
tert-butyl 8-[4-cyano-3-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 172908838
2-(3-methoxyphenyl)-1-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]ethanone
CID 48868130
2-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]acetonitrile
CID 47439819
1-[(2S)-2-(methoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone
CID 97475946

Frequently Asked Questions

What is the IUPAC name of 4-[7a-(methoxymethyl)-2-[2-(3-methoxyphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 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) is 4-[7a-(methoxymethyl)-2-[2-(3-methoxyphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[7a-(methoxymethyl)-2-[2-(3-methoxyphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[7a-(methoxymethyl)-2-[2-(3-methoxyphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile is COCC12CCN(c3ccc(C#N)c(C(F)(F)F)c3)CC1CN(C(=O)Cc1cccc(OC)c1)C2.
What is the InChIKey of 4-[7a-(methoxymethyl)-2-[2-(3-methoxyphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is OLGVNAMILLSXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O3/c1-34-17-25-8-9-31(21-7-6-19(13-30)23(12-21)26(27,28)29)14-20(25)15-32(16-25)24(33)11-18-4-3-5-22(10-18)35-2/h3-7,10,12,20H,8-9,11,14-17H2,1-2H3.
What are the key properties of 4-[7a-(methoxymethyl)-2-[2-(3-methoxyphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile?
4-[7a-(methoxymethyl)-2-[2-(3-methoxyphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 487.52 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7a-(methoxymethyl)-2-[2-(3-methoxyphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171142950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).