4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(trifluoromethyl)phenyl]morpholine;tert-butyl 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C41H56F6N6O4 — CID 159955477

About 4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(trifluoromethyl)phenyl]morpholine;tert-butyl 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(trifluoromethyl)phenyl]morpholine;tert-butyl 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 159955477) has the molecular formula C41H56F6N6O4 and a molecular weight of 810.92 g/mol. Its IUPAC name is 4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(trifluoromethyl)phenyl]morpholine;tert-butyl 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

• Compound Name: 4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(trifluoromethyl)phenyl]morpholine;tert-butyl 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
• PubChem CID: 159955477
• Molecular Formula: C41H56F6N6O4
• Molecular Weight: 810.92 g/mol
• Exact Mass: 810.43
• IUPAC Name: 4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(trifluoromethyl)phenyl]morpholine;tert-butyl 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2CN(Cc3ccc(N4CCOCC4)cc3C(F)(F)F)CC2C1.FC(F)(F)c1cc(N2CCOCC2)ccc1CN1CC2CNCC2C1
• InChI: InChI=1S/C23H32F3N3O3.C18H24F3N3O/c1-22(2,3)32-21(30)29-14-17-12-27(13-18(17)15-29)11-16-4-5-19(10-20(16)23(24,25)26)28-6-8-31-9-7-28;19-18(20,21)17-7-16(24-3-5-25-6-4-24)2-1-13(17)10-23-11-14-8-22-9-15(14)12-23/h4-5,10,17-18H,6-9,11-15H2,1-3H3;1-2,7,14-15,22H,3-6,8-12H2
• InChIKey: OCQVAKOXBUREMO-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 72.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.92
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(trifluoromethyl)phenyl]morpholine;tert-butyl 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

The IUPAC name of 4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(trifluoromethyl)phenyl]morpholine;tert-butyl 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 159955477) is 4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(trifluoromethyl)phenyl]morpholine;tert-butyl 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

What is the SMILES notation for 4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(trifluoromethyl)phenyl]morpholine;tert-butyl 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

The canonical SMILES for 4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(trifluoromethyl)phenyl]morpholine;tert-butyl 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1CC2CN(Cc3ccc(N4CCOCC4)cc3C(F)(F)F)CC2C1.FC(F)(F)c1cc(N2CCOCC2)ccc1CN1CC2CNCC2C1.

What is the InChIKey of 4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(trifluoromethyl)phenyl]morpholine;tert-butyl 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

The InChIKey is OCQVAKOXBUREMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3N3O3.C18H24F3N3O/c1-22(2,3)32-21(30)29-14-17-12-27(13-18(17)15-29)11-16-4-5-19(10-20(16)23(24,25)26)28-6-8-31-9-7-28;19-18(20,21)17-7-16(24-3-5-25-6-4-24)2-1-13(17)10-23-11-14-8-22-9-15(14)12-23/h4-5,10,17-18H,6-9,11-15H2,1-3H3;1-2,7,14-15,22H,3-6,8-12H2.

What are the key properties of 4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(trifluoromethyl)phenyl]morpholine;tert-butyl 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?

4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(trifluoromethyl)phenyl]morpholine;tert-butyl 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 810.92 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(trifluoromethyl)phenyl]morpholine;tert-butyl 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 159955477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).