2-[5-[5-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid

C21H17ClF3N3O4 — CID 11705427

IUPAC2-[5-[5-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCc1c(-c2noc(-c3cnc(OCC(F)(F)F)c(Cl)c3)n2)ccc2c1CCC2CC(=O)O
InChIInChI=1S/C21H17ClF3N3O4/c1-10-13-3-2-11(7-17(29)30)15(13)5-4-14(10)18-27-19(32-28-18)12-6-16(22)20(26-8-12)31-9-21(23,24)25/h4-6,8,11H,2-3,7,9H2,1H3,(H,29,30)
InChIKeyTZALNUFEDUEJHP-UHFFFAOYSA-N
MW467.83 g/mol
LogP5.21
Rot. Bonds6

About 2-[5-[5-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[5-[5-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 11705427) has the molecular formula C21H17ClF3N3O4 and a molecular weight of 467.83 g/mol. Its IUPAC name is 2-[5-[5-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[5-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID11705427
Molecular FormulaC21H17ClF3N3O4
Molecular Weight467.83 g/mol
Exact Mass467.09
IUPAC Name2-[5-[5-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCc1c(-c2noc(-c3cnc(OCC(F)(F)F)c(Cl)c3)n2)ccc2c1CCC2CC(=O)O
InChIInChI=1S/C21H17ClF3N3O4/c1-10-13-3-2-11(7-17(29)30)15(13)5-4-14(10)18-27-19(32-28-18)12-6-16(22)20(26-8-12)31-9-21(23,24)25/h4-6,8,11H,2-3,7,9H2,1H3,(H,29,30)
InChIKeyTZALNUFEDUEJHP-UHFFFAOYSA-N
XLogP5.21
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.83
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-[5-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[5-[5-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 11705427) is 2-[5-[5-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[5-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[5-[5-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid is Cc1c(-c2noc(-c3cnc(OCC(F)(F)F)c(Cl)c3)n2)ccc2c1CCC2CC(=O)O.
What is the InChIKey of 2-[5-[5-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is TZALNUFEDUEJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O4/c1-10-13-3-2-11(7-17(29)30)15(13)5-4-14(10)18-27-19(32-28-18)12-6-16(22)20(26-8-12)31-9-21(23,24)25/h4-6,8,11H,2-3,7,9H2,1H3,(H,29,30).
What are the key properties of 2-[5-[5-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[5-[5-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 467.83 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 11705427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).