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[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4,5,6-tetrahydro-1H-pyrrolo[3,4-c]pyridin-3-yl)methanone

C22H24F3N3O — CID 118870572

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4,5,6-tetrahydro-1H-pyrrolo[3,4-c]pyridin-3-yl)methanone
SMILESO=C(C1=C2CNCC=C2CN1)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C22H24F3N3O/c23-22(24,25)19-4-2-1-3-17(19)14-7-15-11-28(12-16(15)8-14)21(29)20-18-10-26-6-5-13(18)9-27-20/h1-5,14-16,26-27H,6-12H2/t14?,15-,16+
InChIKeyYHWYMIMLVHASAO-MQVJKMGUSA-N
MW403.45 g/mol
LogP3.04
Rot. Bonds2

About [(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4,5,6-tetrahydro-1H-pyrrolo[3,4-c]pyridin-3-yl)methanone

[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4,5,6-tetrahydro-1H-pyrrolo[3,4-c]pyridin-3-yl)methanone (PubChem CID 118870572) has the molecular formula C22H24F3N3O and a molecular weight of 403.45 g/mol. Its IUPAC name is [(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4,5,6-tetrahydro-1H-pyrrolo[3,4-c]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4,5,6-tetrahydro-1H-pyrrolo[3,4-c]pyridin-3-yl)methanone
PubChem CID118870572
Molecular FormulaC22H24F3N3O
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4,5,6-tetrahydro-1H-pyrrolo[3,4-c]pyridin-3-yl)methanone
SMILESO=C(C1=C2CNCC=C2CN1)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C22H24F3N3O/c23-22(24,25)19-4-2-1-3-17(19)14-7-15-11-28(12-16(15)8-14)21(29)20-18-10-26-6-5-13(18)9-27-20/h1-5,14-16,26-27H,6-12H2/t14?,15-,16+
InChIKeyYHWYMIMLVHASAO-MQVJKMGUSA-N
XLogP3.04
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4,5,6-tetrahydro-1H-pyrrolo[3,4-c]pyridin-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4,5,6-tetrahydro-1H-pyrrolo[3,4-c]pyridin-3-yl)methanone?
The IUPAC name of [(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4,5,6-tetrahydro-1H-pyrrolo[3,4-c]pyridin-3-yl)methanone (CID 118870572) is [(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4,5,6-tetrahydro-1H-pyrrolo[3,4-c]pyridin-3-yl)methanone.
What is the SMILES notation for [(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4,5,6-tetrahydro-1H-pyrrolo[3,4-c]pyridin-3-yl)methanone?
The canonical SMILES for [(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4,5,6-tetrahydro-1H-pyrrolo[3,4-c]pyridin-3-yl)methanone is O=C(C1=C2CNCC=C2CN1)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.
What is the InChIKey of [(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4,5,6-tetrahydro-1H-pyrrolo[3,4-c]pyridin-3-yl)methanone?
The InChIKey is YHWYMIMLVHASAO-MQVJKMGUSA-N. The full InChI is InChI=1S/C22H24F3N3O/c23-22(24,25)19-4-2-1-3-17(19)14-7-15-11-28(12-16(15)8-14)21(29)20-18-10-26-6-5-13(18)9-27-20/h1-5,14-16,26-27H,6-12H2/t14?,15-,16+.
What are the key properties of [(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4,5,6-tetrahydro-1H-pyrrolo[3,4-c]pyridin-3-yl)methanone?
[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4,5,6-tetrahydro-1H-pyrrolo[3,4-c]pyridin-3-yl)methanone has a molecular weight of 403.45 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4,5,6-tetrahydro-1H-pyrrolo[3,4-c]pyridin-3-yl)methanone is sourced from PubChem (CID 118870572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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