[(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

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 CID: 118870572
• Molecular Formula: C22H24F3N3O
• Molecular Weight: 403.45 g/mol
• Exact Mass: 403.19
• 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
• SMILES: O=C(C1=C2CNCC=C2CN1)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1
• InChI: 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+
• InChIKey: YHWYMIMLVHASAO-MQVJKMGUSA-N
• XLogP: 3.04
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.45
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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).