methyl 5-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]pentanoate

C23H18F6N4O3 — CID 57391213

IUPACmethyl 5-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]pentanoate
SMILESCOC(=O)CCCCn1cc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc2n1
InChIInChI=1S/C23H18F6N4O3/c1-35-19(34)4-2-3-7-33-12-15-8-13(5-6-18(15)31-33)20-30-21(36-32-20)14-9-16(22(24,25)26)11-17(10-14)23(27,28)29/h5-6,8-12H,2-4,7H2,1H3
InChIKeyQGGSIZFGJHSTNA-UHFFFAOYSA-N
MW512.41 g/mol
LogP6.13
Rot. Bonds7

About methyl 5-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]pentanoate

methyl 5-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]pentanoate (PubChem CID 57391213) has the molecular formula C23H18F6N4O3 and a molecular weight of 512.41 g/mol. Its IUPAC name is methyl 5-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]pentanoate
PubChem CID57391213
Molecular FormulaC23H18F6N4O3
Molecular Weight512.41 g/mol
Exact Mass512.13
IUPAC Namemethyl 5-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]pentanoate
SMILESCOC(=O)CCCCn1cc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc2n1
InChIInChI=1S/C23H18F6N4O3/c1-35-19(34)4-2-3-7-33-12-15-8-13(5-6-18(15)31-33)20-30-21(36-32-20)14-9-16(22(24,25)26)11-17(10-14)23(27,28)29/h5-6,8-12H,2-4,7H2,1H3
InChIKeyQGGSIZFGJHSTNA-UHFFFAOYSA-N
XLogP6.13
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.41
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]pentanoate?
The IUPAC name of methyl 5-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]pentanoate (CID 57391213) is methyl 5-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]pentanoate.
What is the SMILES notation for methyl 5-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]pentanoate?
The canonical SMILES for methyl 5-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]pentanoate is COC(=O)CCCCn1cc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc2n1.
What is the InChIKey of methyl 5-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]pentanoate?
The InChIKey is QGGSIZFGJHSTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6N4O3/c1-35-19(34)4-2-3-7-33-12-15-8-13(5-6-18(15)31-33)20-30-21(36-32-20)14-9-16(22(24,25)26)11-17(10-14)23(27,28)29/h5-6,8-12H,2-4,7H2,1H3.
What are the key properties of methyl 5-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]pentanoate?
methyl 5-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]pentanoate has a molecular weight of 512.41 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]pentanoate is sourced from PubChem (CID 57391213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).