5-[6-(3-phenylphenyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

C25H24F3N3O2 — CID 67162859

IUPAC5-[6-(3-phenylphenyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(-c2cccc(-c3ccc(N4CC5CNCC5C4)cn3)c2)cc1
InChIInChI=1S/C23H23N3.C2HF3O2/c1-2-5-17(6-3-1)18-7-4-8-19(11-18)23-10-9-22(14-25-23)26-15-20-12-24-13-21(20)16-26;3-2(4,5)1(6)7/h1-11,14,20-21,24H,12-13,15-16H2;(H,6,7)
InChIKeyJQVRZCLEUVKTGY-UHFFFAOYSA-N
MW455.48 g/mol
LogP4.70
Rot. Bonds3

About 5-[6-(3-phenylphenyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

5-[6-(3-phenylphenyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 67162859) has the molecular formula C25H24F3N3O2 and a molecular weight of 455.48 g/mol. Its IUPAC name is 5-[6-(3-phenylphenyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[6-(3-phenylphenyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID67162859
Molecular FormulaC25H24F3N3O2
Molecular Weight455.48 g/mol
Exact Mass455.18
IUPAC Name5-[6-(3-phenylphenyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(-c2cccc(-c3ccc(N4CC5CNCC5C4)cn3)c2)cc1
InChIInChI=1S/C23H23N3.C2HF3O2/c1-2-5-17(6-3-1)18-7-4-8-19(11-18)23-10-9-22(14-25-23)26-15-20-12-24-13-21(20)16-26;3-2(4,5)1(6)7/h1-11,14,20-21,24H,12-13,15-16H2;(H,6,7)
InChIKeyJQVRZCLEUVKTGY-UHFFFAOYSA-N
XLogP4.70
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[6-(3-phenylphenyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(3-phenylphenyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[6-(3-phenylphenyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (CID 67162859) is 5-[6-(3-phenylphenyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[6-(3-phenylphenyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[6-(3-phenylphenyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(-c2cccc(-c3ccc(N4CC5CNCC5C4)cn3)c2)cc1.
What is the InChIKey of 5-[6-(3-phenylphenyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is JQVRZCLEUVKTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3.C2HF3O2/c1-2-5-17(6-3-1)18-7-4-8-19(11-18)23-10-9-22(14-25-23)26-15-20-12-24-13-21(20)16-26;3-2(4,5)1(6)7/h1-11,14,20-21,24H,12-13,15-16H2;(H,6,7).
What are the key properties of 5-[6-(3-phenylphenyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
5-[6-(3-phenylphenyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 455.48 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3-phenylphenyl)-3-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67162859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).