1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C14H17F3N2O2S — CID 122041116

IUPAC1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1Cc1cnc(C(F)(F)F)s1
InChIInChI=1S/C14H17F3N2O2S/c15-14(16,17)13-18-6-9(22-13)7-19-10-4-2-1-3-8(10)5-11(19)12(20)21/h6,8,10-11H,1-5,7H2,(H,20,21)
InChIKeyCPAFLTNNRZMCEL-UHFFFAOYSA-N
MW334.36 g/mol
LogP3.38
Rot. Bonds3

About 1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 122041116) has the molecular formula C14H17F3N2O2S and a molecular weight of 334.36 g/mol. Its IUPAC name is 1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID122041116
Molecular FormulaC14H17F3N2O2S
Molecular Weight334.36 g/mol
Exact Mass334.10
IUPAC Name1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1Cc1cnc(C(F)(F)F)s1
InChIInChI=1S/C14H17F3N2O2S/c15-14(16,17)13-18-6-9(22-13)7-19-10-4-2-1-3-8(10)5-11(19)12(20)21/h6,8,10-11H,1-5,7H2,(H,20,21)
InChIKeyCPAFLTNNRZMCEL-UHFFFAOYSA-N
XLogP3.38
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 ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 122041116) is 1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)C1CC2CCCCC2N1Cc1cnc(C(F)(F)F)s1.
What is the InChIKey of 1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is CPAFLTNNRZMCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2S/c15-14(16,17)13-18-6-9(22-13)7-19-10-4-2-1-3-8(10)5-11(19)12(20)21/h6,8,10-11H,1-5,7H2,(H,20,21).
What are the key properties of 1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 334.36 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 122041116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).