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

C19H20F3N3O2 — CID 44592586

IUPAC(3aR,6aS)-5-(6-phenyl-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(-c2ccc(N3C[C@H]4CNC[C@H]4C3)cn2)cc1
InChIInChI=1S/C17H19N3.C2HF3O2/c1-2-4-13(5-3-1)17-7-6-16(10-19-17)20-11-14-8-18-9-15(14)12-20;3-2(4,5)1(6)7/h1-7,10,14-15,18H,8-9,11-12H2;(H,6,7)/t14-,15+;
InChIKeyABQUBNUKMFUKME-KBGJBQQCSA-N
MW379.38 g/mol
LogP3.04
Rot. Bonds2

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

(3aR,6aS)-5-(6-phenyl-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 44592586) has the molecular formula C19H20F3N3O2 and a molecular weight of 379.38 g/mol. Its IUPAC name is (3aR,6aS)-5-(6-phenyl-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-5-(6-phenyl-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID44592586
Molecular FormulaC19H20F3N3O2
Molecular Weight379.38 g/mol
Exact Mass379.15
IUPAC Name(3aR,6aS)-5-(6-phenyl-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(-c2ccc(N3C[C@H]4CNC[C@H]4C3)cn2)cc1
InChIInChI=1S/C17H19N3.C2HF3O2/c1-2-4-13(5-3-1)17-7-6-16(10-19-17)20-11-14-8-18-9-15(14)12-20;3-2(4,5)1(6)7/h1-7,10,14-15,18H,8-9,11-12H2;(H,6,7)/t14-,15+;
InChIKeyABQUBNUKMFUKME-KBGJBQQCSA-N
XLogP3.04
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,6aS)-5-(6-phenyl-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 (3aR,6aS)-5-(6-phenyl-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-5-(6-phenyl-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (CID 44592586) is (3aR,6aS)-5-(6-phenyl-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 (3aR,6aS)-5-(6-phenyl-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-5-(6-phenyl-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(-c2ccc(N3C[C@H]4CNC[C@H]4C3)cn2)cc1.
What is the InChIKey of (3aR,6aS)-5-(6-phenyl-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is ABQUBNUKMFUKME-KBGJBQQCSA-N. The full InChI is InChI=1S/C17H19N3.C2HF3O2/c1-2-4-13(5-3-1)17-7-6-16(10-19-17)20-11-14-8-18-9-15(14)12-20;3-2(4,5)1(6)7/h1-7,10,14-15,18H,8-9,11-12H2;(H,6,7)/t14-,15+;.
What are the key properties of (3aR,6aS)-5-(6-phenyl-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
(3aR,6aS)-5-(6-phenyl-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 379.38 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(6-phenyl-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 44592586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).