4-[3-(2-ethylhexyl)-1-benzofuran-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine

C25H26F3N3O — CID 126725928

IUPAC4-[3-(2-ethylhexyl)-1-benzofuran-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESCCCCC(CC)Cc1c(-c2ccnc(-c3cc(C(F)(F)F)[nH]n3)c2)oc2ccccc12
InChIInChI=1S/C25H26F3N3O/c1-3-5-8-16(4-2)13-19-18-9-6-7-10-22(18)32-24(19)17-11-12-29-20(14-17)21-15-23(31-30-21)25(26,27)28/h6-7,9-12,14-16H,3-5,8,13H2,1-2H3,(H,30,31)
InChIKeyQAKHDQYWOVGDAQ-UHFFFAOYSA-N
MW441.50 g/mol
LogP7.66
Rot. Bonds8

About 4-[3-(2-ethylhexyl)-1-benzofuran-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine

4-[3-(2-ethylhexyl)-1-benzofuran-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (PubChem CID 126725928) has the molecular formula C25H26F3N3O and a molecular weight of 441.50 g/mol. Its IUPAC name is 4-[3-(2-ethylhexyl)-1-benzofuran-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[3-(2-ethylhexyl)-1-benzofuran-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
PubChem CID126725928
Molecular FormulaC25H26F3N3O
Molecular Weight441.50 g/mol
Exact Mass441.20
IUPAC Name4-[3-(2-ethylhexyl)-1-benzofuran-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESCCCCC(CC)Cc1c(-c2ccnc(-c3cc(C(F)(F)F)[nH]n3)c2)oc2ccccc12
InChIInChI=1S/C25H26F3N3O/c1-3-5-8-16(4-2)13-19-18-9-6-7-10-22(18)32-24(19)17-11-12-29-20(14-17)21-15-23(31-30-21)25(26,27)28/h6-7,9-12,14-16H,3-5,8,13H2,1-2H3,(H,30,31)
InChIKeyQAKHDQYWOVGDAQ-UHFFFAOYSA-N
XLogP7.66
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.50
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-ethylhexyl)-1-benzofuran-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The IUPAC name of 4-[3-(2-ethylhexyl)-1-benzofuran-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (CID 126725928) is 4-[3-(2-ethylhexyl)-1-benzofuran-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.
What is the SMILES notation for 4-[3-(2-ethylhexyl)-1-benzofuran-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The canonical SMILES for 4-[3-(2-ethylhexyl)-1-benzofuran-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is CCCCC(CC)Cc1c(-c2ccnc(-c3cc(C(F)(F)F)[nH]n3)c2)oc2ccccc12.
What is the InChIKey of 4-[3-(2-ethylhexyl)-1-benzofuran-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The InChIKey is QAKHDQYWOVGDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O/c1-3-5-8-16(4-2)13-19-18-9-6-7-10-22(18)32-24(19)17-11-12-29-20(14-17)21-15-23(31-30-21)25(26,27)28/h6-7,9-12,14-16H,3-5,8,13H2,1-2H3,(H,30,31).
What are the key properties of 4-[3-(2-ethylhexyl)-1-benzofuran-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
4-[3-(2-ethylhexyl)-1-benzofuran-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine has a molecular weight of 441.50 g/mol, XLogP of 7.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-ethylhexyl)-1-benzofuran-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is sourced from PubChem (CID 126725928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).