6-[(3aS,6aR)-3a-methoxy-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridin-3-one

C24H27F3N4O6 — CID 135249288

About 6-[(3aS,6aR)-3a-methoxy-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridin-3-one

6-[(3aS,6aR)-3a-methoxy-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridin-3-one (PubChem CID 135249288) has the molecular formula C24H27F3N4O6 and a molecular weight of 524.50 g/mol. Its IUPAC name is 6-[(3aS,6aR)-3a-methoxy-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridin-3-one.

Molecular Properties

• Compound Name: 6-[(3aS,6aR)-3a-methoxy-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridin-3-one
• PubChem CID: 135249288
• Molecular Formula: C24H27F3N4O6
• Molecular Weight: 524.50 g/mol
• Exact Mass: 524.19
• IUPAC Name: 6-[(3aS,6aR)-3a-methoxy-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridin-3-one
• SMILES: CO[C@]12CN(C(=O)CCc3ccc(OC(F)(F)F)cc3)C[C@@H]1CN(C(=O)N1CCc3c(o[nH]c3=O)C1)C2
• InChI: InChI=1S/C24H27F3N4O6/c1-35-23-13-30(20(32)7-4-15-2-5-17(6-3-15)36-24(25,26)27)10-16(23)11-31(14-23)22(34)29-9-8-18-19(12-29)37-28-21(18)33/h2-3,5-6,16H,4,7-14H2,1H3,(H,28,33)/t16-,23+/m1/s1
• InChIKey: QHABZWZBCJEWFV-MWTRTKDXSA-N
• XLogP: 2.14
• TPSA: 108.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.50
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,6aR)-3a-methoxy-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridin-3-one?

The IUPAC name of 6-[(3aS,6aR)-3a-methoxy-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridin-3-one (CID 135249288) is 6-[(3aS,6aR)-3a-methoxy-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridin-3-one.

What is the SMILES notation for 6-[(3aS,6aR)-3a-methoxy-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridin-3-one?

The canonical SMILES for 6-[(3aS,6aR)-3a-methoxy-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridin-3-one is CO[C@]12CN(C(=O)CCc3ccc(OC(F)(F)F)cc3)C[C@@H]1CN(C(=O)N1CCc3c(o[nH]c3=O)C1)C2.

What is the InChIKey of 6-[(3aS,6aR)-3a-methoxy-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridin-3-one?

The InChIKey is QHABZWZBCJEWFV-MWTRTKDXSA-N. The full InChI is InChI=1S/C24H27F3N4O6/c1-35-23-13-30(20(32)7-4-15-2-5-17(6-3-15)36-24(25,26)27)10-16(23)11-31(14-23)22(34)29-9-8-18-19(12-29)37-28-21(18)33/h2-3,5-6,16H,4,7-14H2,1H3,(H,28,33)/t16-,23+/m1/s1.

What are the key properties of 6-[(3aS,6aR)-3a-methoxy-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridin-3-one?

6-[(3aS,6aR)-3a-methoxy-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridin-3-one has a molecular weight of 524.50 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3aS,6aR)-3a-methoxy-2-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridin-3-one is sourced from PubChem (CID 135249288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).