(3R,3aS,6aR)-2-methyl-3-(2-methylphenyl)-5-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride

C20H25Cl2F3N2O — CID 171330315

About (3R,3aS,6aR)-2-methyl-3-(2-methylphenyl)-5-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride

(3R,3aS,6aR)-2-methyl-3-(2-methylphenyl)-5-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride (PubChem CID 171330315) has the molecular formula C20H25Cl2F3N2O and a molecular weight of 437.33 g/mol. Its IUPAC name is (3R,3aS,6aR)-2-methyl-3-(2-methylphenyl)-5-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride.

Molecular Properties

• Compound Name: (3R,3aS,6aR)-2-methyl-3-(2-methylphenyl)-5-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
• PubChem CID: 171330315
• Molecular Formula: C20H25Cl2F3N2O
• Molecular Weight: 437.33 g/mol
• Exact Mass: 436.13
• IUPAC Name: (3R,3aS,6aR)-2-methyl-3-(2-methylphenyl)-5-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
• SMILES: Cc1ccccc1[C@H]1[C@@H]2CN(Cc3ccc(C(F)(F)F)o3)C[C@@H]2CN1C.Cl.Cl
• InChI: InChI=1S/C20H23F3N2O.2ClH/c1-13-5-3-4-6-16(13)19-17-12-25(10-14(17)9-24(19)2)11-15-7-8-18(26-15)20(21,22)23;;/h3-8,14,17,19H,9-12H2,1-2H3;2*1H/t14-,17+,19-;;/m0../s1
• InChIKey: PIHUDJBLWAVQOI-KFWHTRIGSA-N
• XLogP: 5.19
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.33
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR)-2-methyl-3-(2-methylphenyl)-5-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?

The IUPAC name of (3R,3aS,6aR)-2-methyl-3-(2-methylphenyl)-5-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride (CID 171330315) is (3R,3aS,6aR)-2-methyl-3-(2-methylphenyl)-5-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride.

What is the SMILES notation for (3R,3aS,6aR)-2-methyl-3-(2-methylphenyl)-5-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?

The canonical SMILES for (3R,3aS,6aR)-2-methyl-3-(2-methylphenyl)-5-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride is Cc1ccccc1[C@H]1[C@@H]2CN(Cc3ccc(C(F)(F)F)o3)C[C@@H]2CN1C.Cl.Cl.

What is the InChIKey of (3R,3aS,6aR)-2-methyl-3-(2-methylphenyl)-5-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?

The InChIKey is PIHUDJBLWAVQOI-KFWHTRIGSA-N. The full InChI is InChI=1S/C20H23F3N2O.2ClH/c1-13-5-3-4-6-16(13)19-17-12-25(10-14(17)9-24(19)2)11-15-7-8-18(26-15)20(21,22)23;;/h3-8,14,17,19H,9-12H2,1-2H3;2*1H/t14-,17+,19-;;/m0../s1.

What are the key properties of (3R,3aS,6aR)-2-methyl-3-(2-methylphenyl)-5-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?

(3R,3aS,6aR)-2-methyl-3-(2-methylphenyl)-5-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride has a molecular weight of 437.33 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aS,6aR)-2-methyl-3-(2-methylphenyl)-5-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride is sourced from PubChem (CID 171330315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).