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HBTHNVMTKDUJOW-UHFFFAOYSA-N

C26H19F3N4O3 — CID 25059426

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoic acid
SMILESO=C(O)CCCn1cc2cc(-c3noc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n3)ccc2n1
InChIInChI=1S/C26H19F3N4O3/c27-26(28,29)21-14-18(8-10-20(21)16-5-2-1-3-6-16)25-30-24(32-36-25)17-9-11-22-19(13-17)15-33(31-22)12-4-7-23(34)35/h1-3,5-6,8-11,13-15H,4,7,12H2,(H,34,35)
InChIKeyHBTHNVMTKDUJOW-UHFFFAOYSA-N
MW492.46 g/mol
LogP6.30
Rot. Bonds7

About HBTHNVMTKDUJOW-UHFFFAOYSA-N

HBTHNVMTKDUJOW-UHFFFAOYSA-N (PubChem CID 25059426) has the molecular formula C26H19F3N4O3 and a molecular weight of 492.46 g/mol. Its IUPAC name is 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoic acid.

Molecular Properties

Compound NameHBTHNVMTKDUJOW-UHFFFAOYSA-N
PubChem CID25059426
Molecular FormulaC26H19F3N4O3
Molecular Weight492.46 g/mol
Exact Mass492.14
IUPAC Name4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoic acid
SMILESO=C(O)CCCn1cc2cc(-c3noc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n3)ccc2n1
InChIInChI=1S/C26H19F3N4O3/c27-26(28,29)21-14-18(8-10-20(21)16-5-2-1-3-6-16)25-30-24(32-36-25)17-9-11-22-19(13-17)15-33(31-22)12-4-7-23(34)35/h1-3,5-6,8-11,13-15H,4,7,12H2,(H,34,35)
InChIKeyHBTHNVMTKDUJOW-UHFFFAOYSA-N
XLogP6.30
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.46
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of HBTHNVMTKDUJOW-UHFFFAOYSA-N?
The IUPAC name of HBTHNVMTKDUJOW-UHFFFAOYSA-N (CID 25059426) is 4-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoic acid.
What is the SMILES notation for HBTHNVMTKDUJOW-UHFFFAOYSA-N?
The canonical SMILES for HBTHNVMTKDUJOW-UHFFFAOYSA-N is O=C(O)CCCn1cc2cc(-c3noc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n3)ccc2n1.
What is the InChIKey of HBTHNVMTKDUJOW-UHFFFAOYSA-N?
The InChIKey is HBTHNVMTKDUJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4O3/c27-26(28,29)21-14-18(8-10-20(21)16-5-2-1-3-6-16)25-30-24(32-36-25)17-9-11-22-19(13-17)15-33(31-22)12-4-7-23(34)35/h1-3,5-6,8-11,13-15H,4,7,12H2,(H,34,35).
What are the key properties of HBTHNVMTKDUJOW-UHFFFAOYSA-N?
HBTHNVMTKDUJOW-UHFFFAOYSA-N has a molecular weight of 492.46 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for HBTHNVMTKDUJOW-UHFFFAOYSA-N is sourced from PubChem (CID 25059426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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