(4aS,7R,7aR)-4-benzyl-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid

C22H28F3N3O4 — CID 171693663

About (4aS,7R,7aR)-4-benzyl-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid

(4aS,7R,7aR)-4-benzyl-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 171693663) has the molecular formula C22H28F3N3O4 and a molecular weight of 455.48 g/mol. Its IUPAC name is (4aS,7R,7aR)-4-benzyl-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (4aS,7R,7aR)-4-benzyl-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
• PubChem CID: 171693663
• Molecular Formula: C22H28F3N3O4
• Molecular Weight: 455.48 g/mol
• Exact Mass: 455.20
• IUPAC Name: (4aS,7R,7aR)-4-benzyl-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.c1ccc(CN2CCO[C@H]3[C@H](OCCCn4cccn4)CC[C@@H]32)cc1
• InChI: InChI=1S/C20H27N3O2.C2HF3O2/c1-2-6-17(7-3-1)16-22-13-15-25-20-18(22)8-9-19(20)24-14-5-12-23-11-4-10-21-23;3-2(4,5)1(6)7/h1-4,6-7,10-11,18-20H,5,8-9,12-16H2;(H,6,7)/t18-,19+,20+;/m0./s1
• InChIKey: BSGQVIMPCFEFJI-WUHLWKCASA-N
• XLogP: 3.36
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.48
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-4-benzyl-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?

The IUPAC name of (4aS,7R,7aR)-4-benzyl-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 171693663) is (4aS,7R,7aR)-4-benzyl-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (4aS,7R,7aR)-4-benzyl-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?

The canonical SMILES for (4aS,7R,7aR)-4-benzyl-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(CN2CCO[C@H]3[C@H](OCCCn4cccn4)CC[C@@H]32)cc1.

What is the InChIKey of (4aS,7R,7aR)-4-benzyl-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?

The InChIKey is BSGQVIMPCFEFJI-WUHLWKCASA-N. The full InChI is InChI=1S/C20H27N3O2.C2HF3O2/c1-2-6-17(7-3-1)16-22-13-15-25-20-18(22)8-9-19(20)24-14-5-12-23-11-4-10-21-23;3-2(4,5)1(6)7/h1-4,6-7,10-11,18-20H,5,8-9,12-16H2;(H,6,7)/t18-,19+,20+;/m0./s1.

What are the key properties of (4aS,7R,7aR)-4-benzyl-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?

(4aS,7R,7aR)-4-benzyl-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid has a molecular weight of 455.48 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,7R,7aR)-4-benzyl-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171693663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).