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

C22H19ClF3N3O4 — CID 11554804

IUPAC2-[5-[5-[5-chloro-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCc1c(-c2noc(-c3cnc(OC(C)C(F)(F)F)c(Cl)c3)n2)ccc2c1CCC2CC(=O)O
InChIInChI=1S/C22H19ClF3N3O4/c1-10-14-4-3-12(8-18(30)31)16(14)6-5-15(10)19-28-20(33-29-19)13-7-17(23)21(27-9-13)32-11(2)22(24,25)26/h5-7,9,11-12H,3-4,8H2,1-2H3,(H,30,31)
InChIKeyJZUMIZZVEDJYTE-UHFFFAOYSA-N
MW481.86 g/mol
LogP5.59
Rot. Bonds6

About 2-[5-[5-[5-chloro-6-(1,1,1-trifluoropropan-2-yloxy)-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-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 11554804) has the molecular formula C22H19ClF3N3O4 and a molecular weight of 481.86 g/mol. Its IUPAC name is 2-[5-[5-[5-chloro-6-(1,1,1-trifluoropropan-2-yloxy)-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-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID11554804
Molecular FormulaC22H19ClF3N3O4
Molecular Weight481.86 g/mol
Exact Mass481.10
IUPAC Name2-[5-[5-[5-chloro-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCc1c(-c2noc(-c3cnc(OC(C)C(F)(F)F)c(Cl)c3)n2)ccc2c1CCC2CC(=O)O
InChIInChI=1S/C22H19ClF3N3O4/c1-10-14-4-3-12(8-18(30)31)16(14)6-5-15(10)19-28-20(33-29-19)13-7-17(23)21(27-9-13)32-11(2)22(24,25)26/h5-7,9,11-12H,3-4,8H2,1-2H3,(H,30,31)
InChIKeyJZUMIZZVEDJYTE-UHFFFAOYSA-N
XLogP5.59
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.86
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-[5-[5-chloro-6-(1,1,1-trifluoropropan-2-yloxy)-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-(1,1,1-trifluoropropan-2-yloxy)-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-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 11554804) is 2-[5-[5-[5-chloro-6-(1,1,1-trifluoropropan-2-yloxy)-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-(1,1,1-trifluoropropan-2-yloxy)-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-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid is Cc1c(-c2noc(-c3cnc(OC(C)C(F)(F)F)c(Cl)c3)n2)ccc2c1CCC2CC(=O)O.
What is the InChIKey of 2-[5-[5-[5-chloro-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is JZUMIZZVEDJYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O4/c1-10-14-4-3-12(8-18(30)31)16(14)6-5-15(10)19-28-20(33-29-19)13-7-17(23)21(27-9-13)32-11(2)22(24,25)26/h5-7,9,11-12H,3-4,8H2,1-2H3,(H,30,31).
What are the key properties of 2-[5-[5-[5-chloro-6-(1,1,1-trifluoropropan-2-yloxy)-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-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 481.86 g/mol, XLogP of 5.59, 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-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 11554804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).