2-[[2,4-dioxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-azaspiro[5.5]undecane-3-carbonyl]amino]acetic acid

C20H22F3N3O5 — CID 123645390

IUPAC2-[[2,4-dioxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-azaspiro[5.5]undecane-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)CC2(CCCCC2)N(Cc2ccc(C(F)(F)F)nc2)C1=O
InChIInChI=1S/C20H22F3N3O5/c21-20(22,23)14-5-4-12(9-24-14)11-26-18(31)16(17(30)25-10-15(28)29)13(27)8-19(26)6-2-1-3-7-19/h4-5,9,16H,1-3,6-8,10-11H2,(H,25,30)(H,28,29)
InChIKeyGJPZVAMBMHTCPA-UHFFFAOYSA-N
MW441.41 g/mol
LogP1.92
Rot. Bonds5

About 2-[[2,4-dioxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-azaspiro[5.5]undecane-3-carbonyl]amino]acetic acid

2-[[2,4-dioxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-azaspiro[5.5]undecane-3-carbonyl]amino]acetic acid (PubChem CID 123645390) has the molecular formula C20H22F3N3O5 and a molecular weight of 441.41 g/mol. Its IUPAC name is 2-[[2,4-dioxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-azaspiro[5.5]undecane-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2,4-dioxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-azaspiro[5.5]undecane-3-carbonyl]amino]acetic acid
PubChem CID123645390
Molecular FormulaC20H22F3N3O5
Molecular Weight441.41 g/mol
Exact Mass441.15
IUPAC Name2-[[2,4-dioxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-azaspiro[5.5]undecane-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)CC2(CCCCC2)N(Cc2ccc(C(F)(F)F)nc2)C1=O
InChIInChI=1S/C20H22F3N3O5/c21-20(22,23)14-5-4-12(9-24-14)11-26-18(31)16(17(30)25-10-15(28)29)13(27)8-19(26)6-2-1-3-7-19/h4-5,9,16H,1-3,6-8,10-11H2,(H,25,30)(H,28,29)
InChIKeyGJPZVAMBMHTCPA-UHFFFAOYSA-N
XLogP1.92
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,4-dioxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-azaspiro[5.5]undecane-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2,4-dioxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-azaspiro[5.5]undecane-3-carbonyl]amino]acetic acid (CID 123645390) is 2-[[2,4-dioxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-azaspiro[5.5]undecane-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2,4-dioxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-azaspiro[5.5]undecane-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2,4-dioxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-azaspiro[5.5]undecane-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1C(=O)CC2(CCCCC2)N(Cc2ccc(C(F)(F)F)nc2)C1=O.
What is the InChIKey of 2-[[2,4-dioxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-azaspiro[5.5]undecane-3-carbonyl]amino]acetic acid?
The InChIKey is GJPZVAMBMHTCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O5/c21-20(22,23)14-5-4-12(9-24-14)11-26-18(31)16(17(30)25-10-15(28)29)13(27)8-19(26)6-2-1-3-7-19/h4-5,9,16H,1-3,6-8,10-11H2,(H,25,30)(H,28,29).
What are the key properties of 2-[[2,4-dioxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-azaspiro[5.5]undecane-3-carbonyl]amino]acetic acid?
2-[[2,4-dioxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-azaspiro[5.5]undecane-3-carbonyl]amino]acetic acid has a molecular weight of 441.41 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,4-dioxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-azaspiro[5.5]undecane-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 123645390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).