5-[(2,5-difluorophenyl)methyl]-3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride

C21H26Cl2F2N2 — CID 154917539

IUPAC5-[(2,5-difluorophenyl)methyl]-3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
SMILESCl.Cl.Fc1ccc(F)c(CN2CC3CNCC3(CCc3ccccc3)C2)c1
InChIInChI=1S/C21H24F2N2.2ClH/c22-19-6-7-20(23)17(10-19)12-25-13-18-11-24-14-21(18,15-25)9-8-16-4-2-1-3-5-16;;/h1-7,10,18,24H,8-9,11-15H2;2*1H
InChIKeyRDWREJBYJRACAC-UHFFFAOYSA-N
MW415.36 g/mol
LogP4.46
Rot. Bonds5

About 5-[(2,5-difluorophenyl)methyl]-3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride

5-[(2,5-difluorophenyl)methyl]-3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride (PubChem CID 154917539) has the molecular formula C21H26Cl2F2N2 and a molecular weight of 415.36 g/mol. Its IUPAC name is 5-[(2,5-difluorophenyl)methyl]-3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride.

Molecular Properties

Compound Name5-[(2,5-difluorophenyl)methyl]-3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
PubChem CID154917539
Molecular FormulaC21H26Cl2F2N2
Molecular Weight415.36 g/mol
Exact Mass414.14
IUPAC Name5-[(2,5-difluorophenyl)methyl]-3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
SMILESCl.Cl.Fc1ccc(F)c(CN2CC3CNCC3(CCc3ccccc3)C2)c1
InChIInChI=1S/C21H24F2N2.2ClH/c22-19-6-7-20(23)17(10-19)12-25-13-18-11-24-14-21(18,15-25)9-8-16-4-2-1-3-5-16;;/h1-7,10,18,24H,8-9,11-15H2;2*1H
InChIKeyRDWREJBYJRACAC-UHFFFAOYSA-N
XLogP4.46
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3a-(2-phenylethyl)-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 154917407
3a-(2-phenylethyl)-5-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 137336463
2-[[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one
CID 137345651
[5-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol;dihydrochloride
CID 154917459
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CID 166623175
(3aS,6aS)-5-benzyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 125461885
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2-[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]chromen-4-one
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5-[[3a-(2-phenylethyl)-2-(pyridin-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,2-thiazole
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Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-difluorophenyl)methyl]-3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?
The IUPAC name of 5-[(2,5-difluorophenyl)methyl]-3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride (CID 154917539) is 5-[(2,5-difluorophenyl)methyl]-3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride.
What is the SMILES notation for 5-[(2,5-difluorophenyl)methyl]-3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?
The canonical SMILES for 5-[(2,5-difluorophenyl)methyl]-3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride is Cl.Cl.Fc1ccc(F)c(CN2CC3CNCC3(CCc3ccccc3)C2)c1.
What is the InChIKey of 5-[(2,5-difluorophenyl)methyl]-3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?
The InChIKey is RDWREJBYJRACAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2.2ClH/c22-19-6-7-20(23)17(10-19)12-25-13-18-11-24-14-21(18,15-25)9-8-16-4-2-1-3-5-16;;/h1-7,10,18,24H,8-9,11-15H2;2*1H.
What are the key properties of 5-[(2,5-difluorophenyl)methyl]-3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?
5-[(2,5-difluorophenyl)methyl]-3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride has a molecular weight of 415.36 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-difluorophenyl)methyl]-3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride is sourced from PubChem (CID 154917539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).