1-[(3aS,6aR)-5-(2H-benzotriazole-5-carbonyl)-3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one

C24H24F3N5O4 — CID 135249289

About 1-[(3aS,6aR)-5-(2H-benzotriazole-5-carbonyl)-3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one

1-[(3aS,6aR)-5-(2H-benzotriazole-5-carbonyl)-3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 135249289) has the molecular formula C24H24F3N5O4 and a molecular weight of 503.48 g/mol. Its IUPAC name is 1-[(3aS,6aR)-5-(2H-benzotriazole-5-carbonyl)-3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(3aS,6aR)-5-(2H-benzotriazole-5-carbonyl)-3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
• PubChem CID: 135249289
• Molecular Formula: C24H24F3N5O4
• Molecular Weight: 503.48 g/mol
• Exact Mass: 503.18
• IUPAC Name: 1-[(3aS,6aR)-5-(2H-benzotriazole-5-carbonyl)-3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
• SMILES: CO[C@]12CN(C(=O)CCc3ccc(OC(F)(F)F)cc3)C[C@@H]1CN(C(=O)c1ccc3n[nH]nc3c1)C2
• InChI: InChI=1S/C24H24F3N5O4/c1-35-23-13-31(21(33)9-4-15-2-6-18(7-3-15)36-24(25,26)27)11-17(23)12-32(14-23)22(34)16-5-8-19-20(10-16)29-30-28-19/h2-3,5-8,10,17H,4,9,11-14H2,1H3,(H,28,29,30)/t17-,23+/m1/s1
• InChIKey: UKINVRHVIWXVFH-HXOBKFHXSA-N
• XLogP: 2.79
• TPSA: 100.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.48
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-5-(2H-benzotriazole-5-carbonyl)-3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one?

The IUPAC name of 1-[(3aS,6aR)-5-(2H-benzotriazole-5-carbonyl)-3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one (CID 135249289) is 1-[(3aS,6aR)-5-(2H-benzotriazole-5-carbonyl)-3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one.

What is the SMILES notation for 1-[(3aS,6aR)-5-(2H-benzotriazole-5-carbonyl)-3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one?

The canonical SMILES for 1-[(3aS,6aR)-5-(2H-benzotriazole-5-carbonyl)-3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one is CO[C@]12CN(C(=O)CCc3ccc(OC(F)(F)F)cc3)C[C@@H]1CN(C(=O)c1ccc3n[nH]nc3c1)C2.

What is the InChIKey of 1-[(3aS,6aR)-5-(2H-benzotriazole-5-carbonyl)-3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one?

The InChIKey is UKINVRHVIWXVFH-HXOBKFHXSA-N. The full InChI is InChI=1S/C24H24F3N5O4/c1-35-23-13-31(21(33)9-4-15-2-6-18(7-3-15)36-24(25,26)27)11-17(23)12-32(14-23)22(34)16-5-8-19-20(10-16)29-30-28-19/h2-3,5-8,10,17H,4,9,11-14H2,1H3,(H,28,29,30)/t17-,23+/m1/s1.

What are the key properties of 1-[(3aS,6aR)-5-(2H-benzotriazole-5-carbonyl)-3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one?

1-[(3aS,6aR)-5-(2H-benzotriazole-5-carbonyl)-3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 503.48 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aS,6aR)-5-(2H-benzotriazole-5-carbonyl)-3a-methoxy-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 135249289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).