1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C20H19F3N2O3S — CID 166201112

IUPAC1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C(=O)c1csc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H19F3N2O3S/c21-20(22,23)13-6-3-5-12(8-13)17-24-14(10-29-17)18(26)25-15-7-2-1-4-11(15)9-16(25)19(27)28/h3,5-6,8,10-11,15-16H,1-2,4,7,9H2,(H,27,28)
InChIKeyUUFOTIARZLJAMA-UHFFFAOYSA-N
MW424.44 g/mol
LogP4.69
Rot. Bonds3

About 1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 166201112) has the molecular formula C20H19F3N2O3S and a molecular weight of 424.44 g/mol. Its IUPAC name is 1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID166201112
Molecular FormulaC20H19F3N2O3S
Molecular Weight424.44 g/mol
Exact Mass424.11
IUPAC Name1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C(=O)c1csc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H19F3N2O3S/c21-20(22,23)13-6-3-5-12(8-13)17-24-14(10-29-17)18(26)25-15-7-2-1-4-11(15)9-16(25)19(27)28/h3,5-6,8,10-11,15-16H,1-2,4,7,9H2,(H,27,28)
InChIKeyUUFOTIARZLJAMA-UHFFFAOYSA-N
XLogP4.69
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 166201112) is 1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)C1CC2CCCCC2N1C(=O)c1csc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is UUFOTIARZLJAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O3S/c21-20(22,23)13-6-3-5-12(8-13)17-24-14(10-29-17)18(26)25-15-7-2-1-4-11(15)9-16(25)19(27)28/h3,5-6,8,10-11,15-16H,1-2,4,7,9H2,(H,27,28).
What are the key properties of 1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 424.44 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 166201112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).