sodium 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate

C25H22F3N4NaO3 — CID 67018090

IUPACsodium 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate
SMILESO=C([O-])CCn1ncc2cc(-c3noc(-c4ccc(C5CCCCC5)c(C(F)(F)F)c4)n3)ccc21.[Na+]
InChIInChI=1S/C25H23F3N4O3.Na/c26-25(27,28)20-13-17(6-8-19(20)15-4-2-1-3-5-15)24-30-23(31-35-24)16-7-9-21-18(12-16)14-29-32(21)11-10-22(33)34;/h6-9,12-15H,1-5,10-11H2,(H,33,34);/q;+1/p-1
InChIKeyPSUJAQGUUFLRKC-UHFFFAOYSA-M
MW506.46 g/mol
LogP1.96
Rot. Bonds6

About sodium 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate

sodium 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate (PubChem CID 67018090) has the molecular formula C25H22F3N4NaO3 and a molecular weight of 506.46 g/mol. Its IUPAC name is sodium 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate.

Molecular Properties

Compound Namesodium 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate
PubChem CID67018090
Molecular FormulaC25H22F3N4NaO3
Molecular Weight506.46 g/mol
Exact Mass506.15
IUPAC Namesodium 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate
SMILESO=C([O-])CCn1ncc2cc(-c3noc(-c4ccc(C5CCCCC5)c(C(F)(F)F)c4)n3)ccc21.[Na+]
InChIInChI=1S/C25H23F3N4O3.Na/c26-25(27,28)20-13-17(6-8-19(20)15-4-2-1-3-5-15)24-30-23(31-35-24)16-7-9-21-18(12-16)14-29-32(21)11-10-22(33)34;/h6-9,12-15H,1-5,10-11H2,(H,33,34);/q;+1/p-1
InChIKeyPSUJAQGUUFLRKC-UHFFFAOYSA-M
XLogP1.96
TPSA96.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.46
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate?
The IUPAC name of sodium 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate (CID 67018090) is sodium 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate.
What is the SMILES notation for sodium 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate?
The canonical SMILES for sodium 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate is O=C([O-])CCn1ncc2cc(-c3noc(-c4ccc(C5CCCCC5)c(C(F)(F)F)c4)n3)ccc21.[Na+].
What is the InChIKey of sodium 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate?
The InChIKey is PSUJAQGUUFLRKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H23F3N4O3.Na/c26-25(27,28)20-13-17(6-8-19(20)15-4-2-1-3-5-15)24-30-23(31-35-24)16-7-9-21-18(12-16)14-29-32(21)11-10-22(33)34;/h6-9,12-15H,1-5,10-11H2,(H,33,34);/q;+1/p-1.
What are the key properties of sodium 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate?
sodium 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate has a molecular weight of 506.46 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate is sourced from PubChem (CID 67018090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).