9-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

C17H20F4N2O4 — CID 118744256

IUPAC9-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1COC2(CCN(Cc3ccc(F)cc3)CC2)CN1
InChIInChI=1S/C15H19FN2O2.C2HF3O2/c16-13-3-1-12(2-4-13)9-18-7-5-15(6-8-18)11-17-14(19)10-20-15;3-2(4,5)1(6)7/h1-4H,5-11H2,(H,17,19);(H,6,7)
InChIKeyVNPMLIJGXYRRBZ-UHFFFAOYSA-N
MW392.35 g/mol
LogP1.94
Rot. Bonds2

About 9-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

9-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118744256) has the molecular formula C17H20F4N2O4 and a molecular weight of 392.35 g/mol. Its IUPAC name is 9-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID118744256
Molecular FormulaC17H20F4N2O4
Molecular Weight392.35 g/mol
Exact Mass392.14
IUPAC Name9-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1COC2(CCN(Cc3ccc(F)cc3)CC2)CN1
InChIInChI=1S/C15H19FN2O2.C2HF3O2/c16-13-3-1-12(2-4-13)9-18-7-5-15(6-8-18)11-17-14(19)10-20-15;3-2(4,5)1(6)7/h1-4H,5-11H2,(H,17,19);(H,6,7)
InChIKeyVNPMLIJGXYRRBZ-UHFFFAOYSA-N
XLogP1.94
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 9-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-{2-[(1-Benzylpiperidin-4-yl)amino]-2-oxoethoxy}acetic acid
CID 2826251
US10858373, Example 15
CID 135251269
US10858373, Example 17
CID 135251270
US10927128, Example 89
CID 135374653
US10927128, Example 71
CID 135374664
US10927128, Example 68
CID 135374675
US10927128, Example 84
CID 135374773
US10927128, Example 70
CID 135374933
9-(2-Phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 13061731
9-[2-(4-Fluorophenyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 13061736
9-Benzyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 20522041
US10927128, Example 95
CID 135374656

Frequently Asked Questions

What is the IUPAC name of 9-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (CID 118744256) is 9-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1COC2(CCN(Cc3ccc(F)cc3)CC2)CN1.
What is the InChIKey of 9-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is VNPMLIJGXYRRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O2.C2HF3O2/c16-13-3-1-12(2-4-13)9-18-7-5-15(6-8-18)11-17-14(19)10-20-15;3-2(4,5)1(6)7/h1-4H,5-11H2,(H,17,19);(H,6,7).
What are the key properties of 9-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
9-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 392.35 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-fluorophenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).