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

C26H30F3N5O4 — CID 144594850

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

1-[(6aS)-2-(2H-benzotriazol-5-ylmethoxymethyl)-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[3-methoxy-5-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 144594850) has the molecular formula C26H30F3N5O4 and a molecular weight of 533.55 g/mol. Its IUPAC name is 1-[(6aS)-2-(2H-benzotriazol-5-ylmethoxymethyl)-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[3-methoxy-5-(trifluoromethoxy)phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(6aS)-2-(2H-benzotriazol-5-ylmethoxymethyl)-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[3-methoxy-5-(trifluoromethoxy)phenyl]propan-1-one
• PubChem CID: 144594850
• Molecular Formula: C26H30F3N5O4
• Molecular Weight: 533.55 g/mol
• Exact Mass: 533.22
• IUPAC Name: 1-[(6aS)-2-(2H-benzotriazol-5-ylmethoxymethyl)-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[3-methoxy-5-(trifluoromethoxy)phenyl]propan-1-one
• SMILES: COc1cc(CCC(=O)N2C[C@@H]3CN(COCc4ccc5n[nH]nc5c4)CC3(C)C2)cc(OC(F)(F)F)c1
• InChI: InChI=1S/C26H30F3N5O4/c1-25-14-33(16-37-13-18-3-5-22-23(9-18)31-32-30-22)11-19(25)12-34(15-25)24(35)6-4-17-7-20(36-2)10-21(8-17)38-26(27,28)29/h3,5,7-10,19H,4,6,11-16H2,1-2H3,(H,30,31,32)/t19-,25?/m0/s1
• InChIKey: HQQUOUOAAFNGPC-UBDBMELISA-N
• XLogP: 3.75
• TPSA: 92.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.55
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(6aS)-2-(2H-benzotriazol-5-ylmethoxymethyl)-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[3-methoxy-5-(trifluoromethoxy)phenyl]propan-1-one (CID 144594850) is 1-[(6aS)-2-(2H-benzotriazol-5-ylmethoxymethyl)-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[3-methoxy-5-(trifluoromethoxy)phenyl]propan-1-one.

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

The canonical SMILES for 1-[(6aS)-2-(2H-benzotriazol-5-ylmethoxymethyl)-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[3-methoxy-5-(trifluoromethoxy)phenyl]propan-1-one is COc1cc(CCC(=O)N2C[C@@H]3CN(COCc4ccc5n[nH]nc5c4)CC3(C)C2)cc(OC(F)(F)F)c1.

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

The InChIKey is HQQUOUOAAFNGPC-UBDBMELISA-N. The full InChI is InChI=1S/C26H30F3N5O4/c1-25-14-33(16-37-13-18-3-5-22-23(9-18)31-32-30-22)11-19(25)12-34(15-25)24(35)6-4-17-7-20(36-2)10-21(8-17)38-26(27,28)29/h3,5,7-10,19H,4,6,11-16H2,1-2H3,(H,30,31,32)/t19-,25?/m0/s1.

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

1-[(6aS)-2-(2H-benzotriazol-5-ylmethoxymethyl)-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[3-methoxy-5-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 533.55 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6aS)-2-(2H-benzotriazol-5-ylmethoxymethyl)-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[3-methoxy-5-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 144594850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).