3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

C21H21F3N2O4 — CID 68606575

IUPAC3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)CC(c1cccc(Oc3ccc(C(F)(F)F)cn3)c1)CO2
InChIInChI=1S/C21H21F3N2O4/c22-21(23,24)16-4-5-18(25-12-16)30-17-3-1-2-14(10-17)15-11-20(29-13-15)6-8-26(9-7-20)19(27)28/h1-5,10,12,15H,6-9,11,13H2,(H,27,28)
InChIKeyWJLOYCPRXKHHCW-UHFFFAOYSA-N
MW422.40 g/mol
LogP4.91
Rot. Bonds3

About 3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (PubChem CID 68606575) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is 3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
PubChem CID68606575
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC Name3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)CC(c1cccc(Oc3ccc(C(F)(F)F)cn3)c1)CO2
InChIInChI=1S/C21H21F3N2O4/c22-21(23,24)16-4-5-18(25-12-16)30-17-3-1-2-14(10-17)15-11-20(29-13-15)6-8-26(9-7-20)19(27)28/h1-5,10,12,15H,6-9,11,13H2,(H,27,28)
InChIKeyWJLOYCPRXKHHCW-UHFFFAOYSA-N
XLogP4.91
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (CID 68606575) is 3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is O=C(O)N1CCC2(CC1)CC(c1cccc(Oc3ccc(C(F)(F)F)cn3)c1)CO2.
What is the InChIKey of 3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is WJLOYCPRXKHHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4/c22-21(23,24)16-4-5-18(25-12-16)30-17-3-1-2-14(10-17)15-11-20(29-13-15)6-8-26(9-7-20)19(27)28/h1-5,10,12,15H,6-9,11,13H2,(H,27,28).
What are the key properties of 3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 422.40 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 68606575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).