(3R,3aS,6aR)-5-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride

C20H23Cl2FN2 — CID 171708029

IUPAC(3R,3aS,6aR)-5-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCN1C[C@H]2CN(Cc3ccc(F)c(Cl)c3)C[C@H]2[C@@H]1c1ccccc1.Cl
InChIInChI=1S/C20H22ClFN2.ClH/c1-23-11-16-12-24(10-14-7-8-19(22)18(21)9-14)13-17(16)20(23)15-5-3-2-4-6-15;/h2-9,16-17,20H,10-13H2,1H3;1H/t16-,17+,20-;/m0./s1
InChIKeyIYYPVFDMURCUIV-QYOIUNHHSA-N
MW381.32 g/mol
LogP4.64
Rot. Bonds3

About (3R,3aS,6aR)-5-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride

(3R,3aS,6aR)-5-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride (PubChem CID 171708029) has the molecular formula C20H23Cl2FN2 and a molecular weight of 381.32 g/mol. Its IUPAC name is (3R,3aS,6aR)-5-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3R,3aS,6aR)-5-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
PubChem CID171708029
Molecular FormulaC20H23Cl2FN2
Molecular Weight381.32 g/mol
Exact Mass380.12
IUPAC Name(3R,3aS,6aR)-5-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCN1C[C@H]2CN(Cc3ccc(F)c(Cl)c3)C[C@H]2[C@@H]1c1ccccc1.Cl
InChIInChI=1S/C20H22ClFN2.ClH/c1-23-11-16-12-24(10-14-7-8-19(22)18(21)9-14)13-17(16)20(23)15-5-3-2-4-6-15;/h2-9,16-17,20H,10-13H2,1H3;1H/t16-,17+,20-;/m0./s1
InChIKeyIYYPVFDMURCUIV-QYOIUNHHSA-N
XLogP4.64
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3R,3aS,6aR)-5-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR)-5-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride?
The IUPAC name of (3R,3aS,6aR)-5-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride (CID 171708029) is (3R,3aS,6aR)-5-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride.
What is the SMILES notation for (3R,3aS,6aR)-5-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride?
The canonical SMILES for (3R,3aS,6aR)-5-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride is CN1C[C@H]2CN(Cc3ccc(F)c(Cl)c3)C[C@H]2[C@@H]1c1ccccc1.Cl.
What is the InChIKey of (3R,3aS,6aR)-5-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride?
The InChIKey is IYYPVFDMURCUIV-QYOIUNHHSA-N. The full InChI is InChI=1S/C20H22ClFN2.ClH/c1-23-11-16-12-24(10-14-7-8-19(22)18(21)9-14)13-17(16)20(23)15-5-3-2-4-6-15;/h2-9,16-17,20H,10-13H2,1H3;1H/t16-,17+,20-;/m0./s1.
What are the key properties of (3R,3aS,6aR)-5-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride?
(3R,3aS,6aR)-5-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride has a molecular weight of 381.32 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-5-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride is sourced from PubChem (CID 171708029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).