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

C21H21F3N2O4 — CID 68608500

IUPAC(3R)-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)C[C@H](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)/t15-/m0/s1
InChIKeyWJLOYCPRXKHHCW-HNNXBMFYSA-N
MW422.40 g/mol
LogP4.91
Rot. Bonds3

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

(3R)-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (PubChem CID 68608500) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is (3R)-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
PubChem CID68608500
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC Name(3R)-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)C[C@H](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)/t15-/m0/s1
InChIKeyWJLOYCPRXKHHCW-HNNXBMFYSA-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

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

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Launch Full Analysis

Related Compounds

(3R)-N-pyridazin-3-yl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
CID 57399792
N-pyridin-3-yl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-7-azaspiro[3.5]nonane-7-carboxamide
CID 57391077
3-[3-[(5-bromo-2-pyridinyl)oxy]phenyl]-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
CID 46207519
(3R)-3-[3-[(5-chloro-2-pyridinyl)oxy]phenyl]-N-(1,2-dimethyltriazet-4-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
CID 70889908
(3S)-3-[3-[(5-chloro-2-pyridinyl)oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane
CID 67402871
N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
CID 46208421
(3R)-3-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-1-oxa-8-azaspiro[4.5]decane
CID 67402669
4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 3730311
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
CID 118273508
N-(3,4-dimethyl-1,2-oxazol-5-yl)-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
CID 46207887
tert-butyl (3R)-3-(3-hydroxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 67402632
3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline
CID 13490922

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of (3R)-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (CID 68608500) is (3R)-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for (3R)-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is O=C(O)N1CCC2(CC1)C[C@H](c1cccc(Oc3ccc(C(F)(F)F)cn3)c1)CO2.
What is the InChIKey of (3R)-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is WJLOYCPRXKHHCW-HNNXBMFYSA-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)/t15-/m0/s1.
What are the key properties of (3R)-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
(3R)-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 (3R)-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 68608500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).