[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate

C18H17ClF3N3O5 — CID 24980833

IUPAC[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)NC2(CCCC2)C1=O)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C18H17ClF3N3O5/c19-11-5-3-4-10(18(20,21)22)14(11)23-12(26)9-30-13(27)8-25-15(28)17(24-16(25)29)6-1-2-7-17/h3-5H,1-2,6-9H2,(H,23,26)(H,24,29)
InChIKeyLKFOPGPFXUKNOM-UHFFFAOYSA-N
MW447.80 g/mol
LogP2.71
Rot. Bonds5

About [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate

[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (PubChem CID 24980833) has the molecular formula C18H17ClF3N3O5 and a molecular weight of 447.80 g/mol. Its IUPAC name is [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.

Molecular Properties

Compound Name[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
PubChem CID24980833
Molecular FormulaC18H17ClF3N3O5
Molecular Weight447.80 g/mol
Exact Mass447.08
IUPAC Name[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)NC2(CCCC2)C1=O)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C18H17ClF3N3O5/c19-11-5-3-4-10(18(20,21)22)14(11)23-12(26)9-30-13(27)8-25-15(28)17(24-16(25)29)6-1-2-7-17/h3-5H,1-2,6-9H2,(H,23,26)(H,24,29)
InChIKeyLKFOPGPFXUKNOM-UHFFFAOYSA-N
XLogP2.71
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.80
LogP ≤ 52.71
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-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The IUPAC name of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (CID 24980833) is [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.
What is the SMILES notation for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The canonical SMILES for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is O=C(COC(=O)CN1C(=O)NC2(CCCC2)C1=O)Nc1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The InChIKey is LKFOPGPFXUKNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O5/c19-11-5-3-4-10(18(20,21)22)14(11)23-12(26)9-30-13(27)8-25-15(28)17(24-16(25)29)6-1-2-7-17/h3-5H,1-2,6-9H2,(H,23,26)(H,24,29).
What are the key properties of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate has a molecular weight of 447.80 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is sourced from PubChem (CID 24980833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).