3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid

C16H18F3N3O4 — CID 118562585

IUPAC3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)CN(Cc1ccc(C(F)(F)F)cn1)C(=O)CO2
InChIInChI=1S/C16H18F3N3O4/c17-16(18,19)11-1-2-12(20-7-11)8-22-10-15(26-9-13(22)23)3-5-21(6-4-15)14(24)25/h1-2,7H,3-6,8-10H2,(H,24,25)
InChIKeyAWPQSFYYNNRHML-UHFFFAOYSA-N
MW373.33 g/mol
LogP1.97
Rot. Bonds2

About 3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid

3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid (PubChem CID 118562585) has the molecular formula C16H18F3N3O4 and a molecular weight of 373.33 g/mol. Its IUPAC name is 3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid.

Molecular Properties

Compound Name3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
PubChem CID118562585
Molecular FormulaC16H18F3N3O4
Molecular Weight373.33 g/mol
Exact Mass373.12
IUPAC Name3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)CN(Cc1ccc(C(F)(F)F)cn1)C(=O)CO2
InChIInChI=1S/C16H18F3N3O4/c17-16(18,19)11-1-2-12(20-7-11)8-22-10-15(26-9-13(22)23)3-5-21(6-4-15)14(24)25/h1-2,7H,3-6,8-10H2,(H,24,25)
InChIKeyAWPQSFYYNNRHML-UHFFFAOYSA-N
XLogP1.97
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid?
The IUPAC name of 3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid (CID 118562585) is 3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid.
What is the SMILES notation for 3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid?
The canonical SMILES for 3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid is O=C(O)N1CCC2(CC1)CN(Cc1ccc(C(F)(F)F)cn1)C(=O)CO2.
What is the InChIKey of 3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid?
The InChIKey is AWPQSFYYNNRHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O4/c17-16(18,19)11-1-2-12(20-7-11)8-22-10-15(26-9-13(22)23)3-5-21(6-4-15)14(24)25/h1-2,7H,3-6,8-10H2,(H,24,25).
What are the key properties of 3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid?
3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid has a molecular weight of 373.33 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid is sourced from PubChem (CID 118562585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).