7-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid

C14H17F3N2O2S — CID 166288152

IUPAC7-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid
SMILESO=C(O)C1CC2(CCN(Cc3cnc(C(F)(F)F)s3)CC2)C1
InChIInChI=1S/C14H17F3N2O2S/c15-14(16,17)12-18-7-10(22-12)8-19-3-1-13(2-4-19)5-9(6-13)11(20)21/h7,9H,1-6,8H2,(H,20,21)
InChIKeyXDPSKWGXCXBYAG-UHFFFAOYSA-N
MW334.36 g/mol
LogP3.24
Rot. Bonds3

About 7-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid

7-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid (PubChem CID 166288152) has the molecular formula C14H17F3N2O2S and a molecular weight of 334.36 g/mol. Its IUPAC name is 7-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid.

Molecular Properties

Compound Name7-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid
PubChem CID166288152
Molecular FormulaC14H17F3N2O2S
Molecular Weight334.36 g/mol
Exact Mass334.10
IUPAC Name7-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid
SMILESO=C(O)C1CC2(CCN(Cc3cnc(C(F)(F)F)s3)CC2)C1
InChIInChI=1S/C14H17F3N2O2S/c15-14(16,17)12-18-7-10(22-12)8-19-3-1-13(2-4-19)5-9(6-13)11(20)21/h7,9H,1-6,8H2,(H,20,21)
InChIKeyXDPSKWGXCXBYAG-UHFFFAOYSA-N
XLogP3.24
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-Dimethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 136576178
1-[(2-Ethyl-1,3-thiazol-5-yl)methyl]-5,5-difluoropiperidine-3-carboxylic acid
CID 154868887
8-(2-Ethylbutyl)-2-(1,3-thiazol-5-ylmethyl)-2,8-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155867980
2-[1-[(2-Cyclopropyl-1,3-thiazol-5-yl)methyl]-5,5-difluoroazepan-4-yl]acetic acid
CID 166278091
2-[4,4-Dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]acetic acid
CID 166289547
2-[1-[(2-Methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]acetic acid
CID 55145023
1-[(2-Methyl-1,3-thiazol-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 55165704
3-[1-[(2-Methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]propanoic acid
CID 63020659
3-[1-[(2-Methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]propanoic acid
CID 63021005
1-[(2-Methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylic acid
CID 63021519
4-Methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylic acid
CID 63124495
4-Ethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylic acid
CID 63126126

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid?
The IUPAC name of 7-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid (CID 166288152) is 7-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid.
What is the SMILES notation for 7-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid?
The canonical SMILES for 7-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid is O=C(O)C1CC2(CCN(Cc3cnc(C(F)(F)F)s3)CC2)C1.
What is the InChIKey of 7-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid?
The InChIKey is XDPSKWGXCXBYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2S/c15-14(16,17)12-18-7-10(22-12)8-19-3-1-13(2-4-19)5-9(6-13)11(20)21/h7,9H,1-6,8H2,(H,20,21).
What are the key properties of 7-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid?
7-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid has a molecular weight of 334.36 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid is sourced from PubChem (CID 166288152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).