[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]methyl-(1-methylpyrrol-3-yl)sulfonylamino] 2,2,2-trifluoroacetate

C28H30F3N3O4S — CID 57471407

About [[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]methyl-(1-methylpyrrol-3-yl)sulfonylamino] 2,2,2-trifluoroacetate

[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]methyl-(1-methylpyrrol-3-yl)sulfonylamino] 2,2,2-trifluoroacetate (PubChem CID 57471407) has the molecular formula C28H30F3N3O4S and a molecular weight of 561.63 g/mol. Its IUPAC name is [[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]methyl-(1-methylpyrrol-3-yl)sulfonylamino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]methyl-(1-methylpyrrol-3-yl)sulfonylamino] 2,2,2-trifluoroacetate
• PubChem CID: 57471407
• Molecular Formula: C28H30F3N3O4S
• Molecular Weight: 561.63 g/mol
• Exact Mass: 561.19
• IUPAC Name: [[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]methyl-(1-methylpyrrol-3-yl)sulfonylamino] 2,2,2-trifluoroacetate
• SMILES: Cn1ccc(S(=O)(=O)N(Cc2ccc3c(c2)C(Cc2ccccc2)C(N2CCC2)CC3)OC(=O)C(F)(F)F)c1
• InChI: InChI=1S/C28H30F3N3O4S/c1-32-15-12-23(19-32)39(36,37)34(38-27(35)28(29,30)31)18-21-8-9-22-10-11-26(33-13-5-14-33)25(24(22)17-21)16-20-6-3-2-4-7-20/h2-4,6-9,12,15,17,19,25-26H,5,10-11,13-14,16,18H2,1H3
• InChIKey: SQTPZUFCICXHBB-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 71.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.63
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]methyl-(1-methylpyrrol-3-yl)sulfonylamino] 2,2,2-trifluoroacetate?

The IUPAC name of [[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]methyl-(1-methylpyrrol-3-yl)sulfonylamino] 2,2,2-trifluoroacetate (CID 57471407) is [[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]methyl-(1-methylpyrrol-3-yl)sulfonylamino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]methyl-(1-methylpyrrol-3-yl)sulfonylamino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]methyl-(1-methylpyrrol-3-yl)sulfonylamino] 2,2,2-trifluoroacetate is Cn1ccc(S(=O)(=O)N(Cc2ccc3c(c2)C(Cc2ccccc2)C(N2CCC2)CC3)OC(=O)C(F)(F)F)c1.

What is the InChIKey of [[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]methyl-(1-methylpyrrol-3-yl)sulfonylamino] 2,2,2-trifluoroacetate?

The InChIKey is SQTPZUFCICXHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O4S/c1-32-15-12-23(19-32)39(36,37)34(38-27(35)28(29,30)31)18-21-8-9-22-10-11-26(33-13-5-14-33)25(24(22)17-21)16-20-6-3-2-4-7-20/h2-4,6-9,12,15,17,19,25-26H,5,10-11,13-14,16,18H2,1H3.

What are the key properties of [[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]methyl-(1-methylpyrrol-3-yl)sulfonylamino] 2,2,2-trifluoroacetate?

[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]methyl-(1-methylpyrrol-3-yl)sulfonylamino] 2,2,2-trifluoroacetate has a molecular weight of 561.63 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]methyl-(1-methylpyrrol-3-yl)sulfonylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 57471407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).