2-benzyl-5-[4-(trifluoromethoxy)phenyl]-1,3-dihydropyrrolo[3,4-c]pyrrole-4,6-diol

C20H17F3N2O3 — CID 123622622

IUPAC2-benzyl-5-[4-(trifluoromethoxy)phenyl]-1,3-dihydropyrrolo[3,4-c]pyrrole-4,6-diol
SMILESOc1c2c(c(O)n1-c1ccc(OC(F)(F)F)cc1)CN(Cc1ccccc1)C2
InChIInChI=1S/C20H17F3N2O3/c21-20(22,23)28-15-8-6-14(7-9-15)25-18(26)16-11-24(12-17(16)19(25)27)10-13-4-2-1-3-5-13/h1-9,26-27H,10-12H2
InChIKeyQXXTVNDQDWARNJ-UHFFFAOYSA-N
MW390.36 g/mol
LogP4.30
Rot. Bonds4

About 2-benzyl-5-[4-(trifluoromethoxy)phenyl]-1,3-dihydropyrrolo[3,4-c]pyrrole-4,6-diol

2-benzyl-5-[4-(trifluoromethoxy)phenyl]-1,3-dihydropyrrolo[3,4-c]pyrrole-4,6-diol (PubChem CID 123622622) has the molecular formula C20H17F3N2O3 and a molecular weight of 390.36 g/mol. Its IUPAC name is 2-benzyl-5-[4-(trifluoromethoxy)phenyl]-1,3-dihydropyrrolo[3,4-c]pyrrole-4,6-diol.

Molecular Properties

Compound Name2-benzyl-5-[4-(trifluoromethoxy)phenyl]-1,3-dihydropyrrolo[3,4-c]pyrrole-4,6-diol
PubChem CID123622622
Molecular FormulaC20H17F3N2O3
Molecular Weight390.36 g/mol
Exact Mass390.12
IUPAC Name2-benzyl-5-[4-(trifluoromethoxy)phenyl]-1,3-dihydropyrrolo[3,4-c]pyrrole-4,6-diol
SMILESOc1c2c(c(O)n1-c1ccc(OC(F)(F)F)cc1)CN(Cc1ccccc1)C2
InChIInChI=1S/C20H17F3N2O3/c21-20(22,23)28-15-8-6-14(7-9-15)25-18(26)16-11-24(12-17(16)19(25)27)10-13-4-2-1-3-5-13/h1-9,26-27H,10-12H2
InChIKeyQXXTVNDQDWARNJ-UHFFFAOYSA-N
XLogP4.30
TPSA57.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[4-(trifluoromethoxy)phenyl]-1,3-dihydropyrrolo[3,4-c]pyrrole-4,6-diol?
The IUPAC name of 2-benzyl-5-[4-(trifluoromethoxy)phenyl]-1,3-dihydropyrrolo[3,4-c]pyrrole-4,6-diol (CID 123622622) is 2-benzyl-5-[4-(trifluoromethoxy)phenyl]-1,3-dihydropyrrolo[3,4-c]pyrrole-4,6-diol.
What is the SMILES notation for 2-benzyl-5-[4-(trifluoromethoxy)phenyl]-1,3-dihydropyrrolo[3,4-c]pyrrole-4,6-diol?
The canonical SMILES for 2-benzyl-5-[4-(trifluoromethoxy)phenyl]-1,3-dihydropyrrolo[3,4-c]pyrrole-4,6-diol is Oc1c2c(c(O)n1-c1ccc(OC(F)(F)F)cc1)CN(Cc1ccccc1)C2.
What is the InChIKey of 2-benzyl-5-[4-(trifluoromethoxy)phenyl]-1,3-dihydropyrrolo[3,4-c]pyrrole-4,6-diol?
The InChIKey is QXXTVNDQDWARNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O3/c21-20(22,23)28-15-8-6-14(7-9-15)25-18(26)16-11-24(12-17(16)19(25)27)10-13-4-2-1-3-5-13/h1-9,26-27H,10-12H2.
What are the key properties of 2-benzyl-5-[4-(trifluoromethoxy)phenyl]-1,3-dihydropyrrolo[3,4-c]pyrrole-4,6-diol?
2-benzyl-5-[4-(trifluoromethoxy)phenyl]-1,3-dihydropyrrolo[3,4-c]pyrrole-4,6-diol has a molecular weight of 390.36 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[4-(trifluoromethoxy)phenyl]-1,3-dihydropyrrolo[3,4-c]pyrrole-4,6-diol is sourced from PubChem (CID 123622622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).