2-[4-[(3-fluorophenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane

C28H38FN3 — CID 166492040

About 2-[4-[(3-fluorophenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane

2-[4-[(3-fluorophenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane (PubChem CID 166492040) has the molecular formula C28H38FN3 and a molecular weight of 435.63 g/mol. Its IUPAC name is 2-[4-[(3-fluorophenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane.

Molecular Properties

• Compound Name: 2-[4-[(3-fluorophenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
• PubChem CID: 166492040
• Molecular Formula: C28H38FN3
• Molecular Weight: 435.63 g/mol
• Exact Mass: 435.30
• IUPAC Name: 2-[4-[(3-fluorophenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
• SMILES: CC(C)c1ccccc1C1CN(Cc2cccc(F)c2)CCN1C1CC2(CCNCC2)C1
• InChI: InChI=1S/C28H38FN3/c1-21(2)25-8-3-4-9-26(25)27-20-31(19-22-6-5-7-23(29)16-22)14-15-32(27)24-17-28(18-24)10-12-30-13-11-28/h3-9,16,21,24,27,30H,10-15,17-20H2,1-2H3
• InChIKey: LPISRIDNPWCDMW-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 18.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.63
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-fluorophenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane?

The IUPAC name of 2-[4-[(3-fluorophenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane (CID 166492040) is 2-[4-[(3-fluorophenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane.

What is the SMILES notation for 2-[4-[(3-fluorophenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane?

The canonical SMILES for 2-[4-[(3-fluorophenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane is CC(C)c1ccccc1C1CN(Cc2cccc(F)c2)CCN1C1CC2(CCNCC2)C1.

What is the InChIKey of 2-[4-[(3-fluorophenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane?

The InChIKey is LPISRIDNPWCDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN3/c1-21(2)25-8-3-4-9-26(25)27-20-31(19-22-6-5-7-23(29)16-22)14-15-32(27)24-17-28(18-24)10-12-30-13-11-28/h3-9,16,21,24,27,30H,10-15,17-20H2,1-2H3.

What are the key properties of 2-[4-[(3-fluorophenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane?

2-[4-[(3-fluorophenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane has a molecular weight of 435.63 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3-fluorophenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane is sourced from PubChem (CID 166492040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).