4-[7-(2-ethylhexyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine

C23H26F3N3O2S — CID 153435306

IUPAC4-[7-(2-ethylhexyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESCCCCC(CC)Cc1sc(-c2ccnc(-c3cc(C(F)(F)F)[nH]n3)c2)c2c1OCCO2
InChIInChI=1S/C23H26F3N3O2S/c1-3-5-6-14(4-2)11-18-20-21(31-10-9-30-20)22(32-18)15-7-8-27-16(12-15)17-13-19(29-28-17)23(24,25)26/h7-8,12-14H,3-6,9-11H2,1-2H3,(H,28,29)
InChIKeySJZAEEHQEZAXOI-UHFFFAOYSA-N
MW465.54 g/mol
LogP6.75
Rot. Bonds8

About 4-[7-(2-ethylhexyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine

4-[7-(2-ethylhexyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (PubChem CID 153435306) has the molecular formula C23H26F3N3O2S and a molecular weight of 465.54 g/mol. Its IUPAC name is 4-[7-(2-ethylhexyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[7-(2-ethylhexyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
PubChem CID153435306
Molecular FormulaC23H26F3N3O2S
Molecular Weight465.54 g/mol
Exact Mass465.17
IUPAC Name4-[7-(2-ethylhexyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESCCCCC(CC)Cc1sc(-c2ccnc(-c3cc(C(F)(F)F)[nH]n3)c2)c2c1OCCO2
InChIInChI=1S/C23H26F3N3O2S/c1-3-5-6-14(4-2)11-18-20-21(31-10-9-30-20)22(32-18)15-7-8-27-16(12-15)17-13-19(29-28-17)23(24,25)26/h7-8,12-14H,3-6,9-11H2,1-2H3,(H,28,29)
InChIKeySJZAEEHQEZAXOI-UHFFFAOYSA-N
XLogP6.75
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.54
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-Difluorophenyl)-4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridine
CID 56642312
4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-(5-methyl-1H-pyrazol-3-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
CID 70808063
4-(5-methoxythiophen-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
CID 126729676
4-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
CID 129070440
4-[5-(2,6-dimethoxyphenyl)thiophen-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
CID 129070441
1-[(Z)-1-[4-[2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethyl]-2-pyridinyl]prop-1-enyl]-2-(trifluoromethyl)hydrazine;ethane
CID 144723775
4-[7-[[(1E)-1-(3-methylidene-1,4-dioxan-2-ylidene)ethyl]sulfanylmethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
CID 144723780
(Z)-1-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-4,4,4-trifluoro-3-iminobut-1-en-1-amine
CID 164181453
4-(7-hexylthieno[3,4-b][1,4]dioxin-5-yl)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
CID 101782670
4-[4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-pyridinyl]-2-(trifluoromethyl)pyrimidine
CID 102234518
4-(5-hexylsulfanyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
CID 122367723
N,N-bis(4-hexoxyphenyl)-4-[5-[2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-4-pyridinyl]thiophen-2-yl]aniline
CID 137144244

Frequently Asked Questions

What is the IUPAC name of 4-[7-(2-ethylhexyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The IUPAC name of 4-[7-(2-ethylhexyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (CID 153435306) is 4-[7-(2-ethylhexyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.
What is the SMILES notation for 4-[7-(2-ethylhexyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The canonical SMILES for 4-[7-(2-ethylhexyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is CCCCC(CC)Cc1sc(-c2ccnc(-c3cc(C(F)(F)F)[nH]n3)c2)c2c1OCCO2.
What is the InChIKey of 4-[7-(2-ethylhexyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The InChIKey is SJZAEEHQEZAXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O2S/c1-3-5-6-14(4-2)11-18-20-21(31-10-9-30-20)22(32-18)15-7-8-27-16(12-15)17-13-19(29-28-17)23(24,25)26/h7-8,12-14H,3-6,9-11H2,1-2H3,(H,28,29).
What are the key properties of 4-[7-(2-ethylhexyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
4-[7-(2-ethylhexyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine has a molecular weight of 465.54 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(2-ethylhexyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is sourced from PubChem (CID 153435306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).