[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate

C18H18F3N3O5 — CID 7822115

IUPAC[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)NC2(CCCC2)C1=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H18F3N3O5/c19-18(20,21)11-5-1-2-6-12(11)22-13(25)10-29-14(26)9-24-15(27)17(23-16(24)28)7-3-4-8-17/h1-2,5-6H,3-4,7-10H2,(H,22,25)(H,23,28)
InChIKeyKFSOJGVXNRHWRT-UHFFFAOYSA-N
MW413.35 g/mol
LogP2.05
Rot. Bonds5

About [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (PubChem CID 7822115) has the molecular formula C18H18F3N3O5 and a molecular weight of 413.35 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
PubChem CID7822115
Molecular FormulaC18H18F3N3O5
Molecular Weight413.35 g/mol
Exact Mass413.12
IUPAC Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)NC2(CCCC2)C1=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H18F3N3O5/c19-18(20,21)11-5-1-2-6-12(11)22-13(25)10-29-14(26)9-24-15(27)17(23-16(24)28)7-3-4-8-17/h1-2,5-6H,3-4,7-10H2,(H,22,25)(H,23,28)
InChIKeyKFSOJGVXNRHWRT-UHFFFAOYSA-N
XLogP2.05
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (CID 7822115) is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.
What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is O=C(COC(=O)CN1C(=O)NC2(CCCC2)C1=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The InChIKey is KFSOJGVXNRHWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O5/c19-18(20,21)11-5-1-2-6-12(11)22-13(25)10-29-14(26)9-24-15(27)17(23-16(24)28)7-3-4-8-17/h1-2,5-6H,3-4,7-10H2,(H,22,25)(H,23,28).
What are the key properties of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate has a molecular weight of 413.35 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is sourced from PubChem (CID 7822115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).