8-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)

C25H32F7N3O5 — CID 118745583

About 8-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)

8-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745583) has the molecular formula C25H32F7N3O5 and a molecular weight of 587.53 g/mol. Its IUPAC name is 8-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118745583
• Molecular Formula: C25H32F7N3O5
• Molecular Weight: 587.53 g/mol
• Exact Mass: 587.22
• IUPAC Name: 8-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CCC2(CCN(Cc3ccc(F)cc3)CC2)N1CCN1CCCC1
• InChI: InChI=1S/C21H30FN3O.2C2HF3O2/c22-19-5-3-18(4-6-19)17-24-13-9-21(10-14-24)8-7-20(26)25(21)16-15-23-11-1-2-12-23;2*3-2(4,5)1(6)7/h3-6H,1-2,7-17H2;2*(H,6,7)
• InChIKey: LOHQRIAEUWTPSN-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 101.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.53
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) (CID 118745583) is 8-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CCC2(CCN(Cc3ccc(F)cc3)CC2)N1CCN1CCCC1.

What is the InChIKey of 8-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LOHQRIAEUWTPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O.2C2HF3O2/c22-19-5-3-18(4-6-19)17-24-13-9-21(10-14-24)8-7-20(26)25(21)16-15-23-11-1-2-12-23;2*3-2(4,5)1(6)7/h3-6H,1-2,7-17H2;2*(H,6,7).

What are the key properties of 8-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?

8-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 587.53 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(4-fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).