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

C22H16ClF6N3O4 — CID 11504766

IUPAC2-[5-[5-[5-chloro-6-(1,1,1,3,3,3-hexafluoropropan-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(F)(F)F)C(F)(F)F)c(Cl)c3)n2)ccc2c1CCC2CC(=O)O
InChIInChI=1S/C22H16ClF6N3O4/c1-9-12-3-2-10(7-16(33)34)14(12)5-4-13(9)17-31-18(36-32-17)11-6-15(23)19(30-8-11)35-20(21(24,25)26)22(27,28)29/h4-6,8,10,20H,2-3,7H2,1H3,(H,33,34)
InChIKeyFPJHUNNSWDLZJL-UHFFFAOYSA-N
MW535.83 g/mol
LogP6.14
Rot. Bonds6

About 2-[5-[5-[5-chloro-6-(1,1,1,3,3,3-hexafluoropropan-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-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 11504766) has the molecular formula C22H16ClF6N3O4 and a molecular weight of 535.83 g/mol. Its IUPAC name is 2-[5-[5-[5-chloro-6-(1,1,1,3,3,3-hexafluoropropan-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-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID11504766
Molecular FormulaC22H16ClF6N3O4
Molecular Weight535.83 g/mol
Exact Mass535.07
IUPAC Name2-[5-[5-[5-chloro-6-(1,1,1,3,3,3-hexafluoropropan-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(F)(F)F)C(F)(F)F)c(Cl)c3)n2)ccc2c1CCC2CC(=O)O
InChIInChI=1S/C22H16ClF6N3O4/c1-9-12-3-2-10(7-16(33)34)14(12)5-4-13(9)17-31-18(36-32-17)11-6-15(23)19(30-8-11)35-20(21(24,25)26)22(27,28)29/h4-6,8,10,20H,2-3,7H2,1H3,(H,33,34)
InChIKeyFPJHUNNSWDLZJL-UHFFFAOYSA-N
XLogP6.14
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.83
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-[5-[5-chloro-6-(1,1,1,3,3,3-hexafluoropropan-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-(1,1,1,3,3,3-hexafluoropropan-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-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 11504766) is 2-[5-[5-[5-chloro-6-(1,1,1,3,3,3-hexafluoropropan-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-(1,1,1,3,3,3-hexafluoropropan-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-(1,1,1,3,3,3-hexafluoropropan-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(F)(F)F)C(F)(F)F)c(Cl)c3)n2)ccc2c1CCC2CC(=O)O.
What is the InChIKey of 2-[5-[5-[5-chloro-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-4-methyl-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is FPJHUNNSWDLZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF6N3O4/c1-9-12-3-2-10(7-16(33)34)14(12)5-4-13(9)17-31-18(36-32-17)11-6-15(23)19(30-8-11)35-20(21(24,25)26)22(27,28)29/h4-6,8,10,20H,2-3,7H2,1H3,(H,33,34).
What are the key properties of 2-[5-[5-[5-chloro-6-(1,1,1,3,3,3-hexafluoropropan-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-(1,1,1,3,3,3-hexafluoropropan-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 535.83 g/mol, XLogP of 6.14, 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-(1,1,1,3,3,3-hexafluoropropan-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 11504766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).