5-[[4-(4-ethylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]-2-(3,4,5-trifluorophenyl)pyridine

C26H28F5NO — CID 122578226

IUPAC5-[[4-(4-ethylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]-2-(3,4,5-trifluorophenyl)pyridine
SMILESCCC1C=CC(C2CCC(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)nc3)CC2)CC1
InChIInChI=1S/C26H28F5NO/c1-2-16-3-5-17(6-4-16)18-7-9-20(10-8-18)26(30,31)33-21-11-12-24(32-15-21)19-13-22(27)25(29)23(28)14-19/h3,5,11-18,20H,2,4,6-10H2,1H3
InChIKeyAMXVNTNZPBPZKQ-UHFFFAOYSA-N
MW465.51 g/mol
LogP7.94
Rot. Bonds6

About 5-[[4-(4-ethylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]-2-(3,4,5-trifluorophenyl)pyridine

5-[[4-(4-ethylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]-2-(3,4,5-trifluorophenyl)pyridine (PubChem CID 122578226) has the molecular formula C26H28F5NO and a molecular weight of 465.51 g/mol. Its IUPAC name is 5-[[4-(4-ethylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]-2-(3,4,5-trifluorophenyl)pyridine.

Molecular Properties

Compound Name5-[[4-(4-ethylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]-2-(3,4,5-trifluorophenyl)pyridine
PubChem CID122578226
Molecular FormulaC26H28F5NO
Molecular Weight465.51 g/mol
Exact Mass465.21
IUPAC Name5-[[4-(4-ethylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]-2-(3,4,5-trifluorophenyl)pyridine
SMILESCCC1C=CC(C2CCC(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)nc3)CC2)CC1
InChIInChI=1S/C26H28F5NO/c1-2-16-3-5-17(6-4-16)18-7-9-20(10-8-18)26(30,31)33-21-11-12-24(32-15-21)19-13-22(27)25(29)23(28)14-19/h3,5,11-18,20H,2,4,6-10H2,1H3
InChIKeyAMXVNTNZPBPZKQ-UHFFFAOYSA-N
XLogP7.94
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-ethylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]-2-(3,4,5-trifluorophenyl)pyridine?
The IUPAC name of 5-[[4-(4-ethylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]-2-(3,4,5-trifluorophenyl)pyridine (CID 122578226) is 5-[[4-(4-ethylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]-2-(3,4,5-trifluorophenyl)pyridine.
What is the SMILES notation for 5-[[4-(4-ethylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]-2-(3,4,5-trifluorophenyl)pyridine?
The canonical SMILES for 5-[[4-(4-ethylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]-2-(3,4,5-trifluorophenyl)pyridine is CCC1C=CC(C2CCC(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)nc3)CC2)CC1.
What is the InChIKey of 5-[[4-(4-ethylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]-2-(3,4,5-trifluorophenyl)pyridine?
The InChIKey is AMXVNTNZPBPZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F5NO/c1-2-16-3-5-17(6-4-16)18-7-9-20(10-8-18)26(30,31)33-21-11-12-24(32-15-21)19-13-22(27)25(29)23(28)14-19/h3,5,11-18,20H,2,4,6-10H2,1H3.
What are the key properties of 5-[[4-(4-ethylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]-2-(3,4,5-trifluorophenyl)pyridine?
5-[[4-(4-ethylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]-2-(3,4,5-trifluorophenyl)pyridine has a molecular weight of 465.51 g/mol, XLogP of 7.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-ethylcyclohex-2-en-1-yl)cyclohexyl]-difluoromethoxy]-2-(3,4,5-trifluorophenyl)pyridine is sourced from PubChem (CID 122578226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).