1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid

C22H30F4N2O4 — CID 118745055

About 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid

1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 118745055) has the molecular formula C22H30F4N2O4 and a molecular weight of 462.48 g/mol. Its IUPAC name is 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 118745055
• Molecular Formula: C22H30F4N2O4
• Molecular Weight: 462.48 g/mol
• Exact Mass: 462.21
• IUPAC Name: 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
• SMILES: COCCC(=O)N1CCC2(CCN(Cc3cccc(F)c3)CC2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H29FN2O2.C2HF3O2/c1-25-14-5-19(24)23-12-8-20(9-13-23)6-10-22(11-7-20)16-17-3-2-4-18(21)15-17;3-2(4,5)1(6)7/h2-4,15H,5-14,16H2,1H3;(H,6,7)
• InChIKey: UXWSPLWYFXMYFC-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.48
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid (CID 118745055) is 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid is COCCC(=O)N1CCC2(CCN(Cc3cccc(F)c3)CC2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is UXWSPLWYFXMYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O2.C2HF3O2/c1-25-14-5-19(24)23-12-8-20(9-13-23)6-10-22(11-7-20)16-17-3-2-4-18(21)15-17;3-2(4,5)1(6)7/h2-4,15H,5-14,16H2,1H3;(H,6,7).

What are the key properties of 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid?

1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 462.48 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).