4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine

C25H23F6N5O2S — CID 140578645

IUPAC4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESCCCCCCc1sc(-c2cc(-c3cc(C(F)(F)F)[nH]n3)nc(-c3cc(C(F)(F)F)[nH]n3)c2)c2c1OCCO2
InChIInChI=1S/C25H23F6N5O2S/c1-2-3-4-5-6-18-21-22(38-8-7-37-21)23(39-18)13-9-14(16-11-19(35-33-16)24(26,27)28)32-15(10-13)17-12-20(36-34-17)25(29,30)31/h9-12H,2-8H2,1H3,(H,33,35)(H,34,36)
InChIKeyOABITKVRYRLZBH-UHFFFAOYSA-N
MW571.55 g/mol
LogP7.52
Rot. Bonds8

About 4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine

4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (PubChem CID 140578645) has the molecular formula C25H23F6N5O2S and a molecular weight of 571.55 g/mol. Its IUPAC name is 4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.

Molecular Properties

Compound Name4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
PubChem CID140578645
Molecular FormulaC25H23F6N5O2S
Molecular Weight571.55 g/mol
Exact Mass571.15
IUPAC Name4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESCCCCCCc1sc(-c2cc(-c3cc(C(F)(F)F)[nH]n3)nc(-c3cc(C(F)(F)F)[nH]n3)c2)c2c1OCCO2
InChIInChI=1S/C25H23F6N5O2S/c1-2-3-4-5-6-18-21-22(38-8-7-37-21)23(39-18)13-9-14(16-11-19(35-33-16)24(26,27)28)32-15(10-13)17-12-20(36-34-17)25(29,30)31/h9-12H,2-8H2,1H3,(H,33,35)(H,34,36)
InChIKeyOABITKVRYRLZBH-UHFFFAOYSA-N
XLogP7.52
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.55
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The IUPAC name of 4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (CID 140578645) is 4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.
What is the SMILES notation for 4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The canonical SMILES for 4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is CCCCCCc1sc(-c2cc(-c3cc(C(F)(F)F)[nH]n3)nc(-c3cc(C(F)(F)F)[nH]n3)c2)c2c1OCCO2.
What is the InChIKey of 4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
The InChIKey is OABITKVRYRLZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F6N5O2S/c1-2-3-4-5-6-18-21-22(38-8-7-37-21)23(39-18)13-9-14(16-11-19(35-33-16)24(26,27)28)32-15(10-13)17-12-20(36-34-17)25(29,30)31/h9-12H,2-8H2,1H3,(H,33,35)(H,34,36).
What are the key properties of 4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?
4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine has a molecular weight of 571.55 g/mol, XLogP of 7.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is sourced from PubChem (CID 140578645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).