2-[2-(difluoromethyl)-3-fluoro-4-(oxiran-2-yl)phenyl]-5-[3-(4-propylcyclohexyl)propoxy]pyridine

C26H32F3NO2 — CID 89009250

IUPAC2-[2-(difluoromethyl)-3-fluoro-4-(oxiran-2-yl)phenyl]-5-[3-(4-propylcyclohexyl)propoxy]pyridine
SMILESCCCC1CCC(CCCOc2ccc(-c3ccc(C4CO4)c(F)c3C(F)F)nc2)CC1
InChIInChI=1S/C26H32F3NO2/c1-2-4-17-6-8-18(9-7-17)5-3-14-31-19-10-13-22(30-15-19)20-11-12-21(23-16-32-23)25(27)24(20)26(28)29/h10-13,15,17-18,23,26H,2-9,14,16H2,1H3
InChIKeyLOBYVXPQHWDBND-UHFFFAOYSA-N
MW447.54 g/mol
LogP7.66
Rot. Bonds10

About 2-[2-(difluoromethyl)-3-fluoro-4-(oxiran-2-yl)phenyl]-5-[3-(4-propylcyclohexyl)propoxy]pyridine

2-[2-(difluoromethyl)-3-fluoro-4-(oxiran-2-yl)phenyl]-5-[3-(4-propylcyclohexyl)propoxy]pyridine (PubChem CID 89009250) has the molecular formula C26H32F3NO2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-3-fluoro-4-(oxiran-2-yl)phenyl]-5-[3-(4-propylcyclohexyl)propoxy]pyridine.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-3-fluoro-4-(oxiran-2-yl)phenyl]-5-[3-(4-propylcyclohexyl)propoxy]pyridine
PubChem CID89009250
Molecular FormulaC26H32F3NO2
Molecular Weight447.54 g/mol
Exact Mass447.24
IUPAC Name2-[2-(difluoromethyl)-3-fluoro-4-(oxiran-2-yl)phenyl]-5-[3-(4-propylcyclohexyl)propoxy]pyridine
SMILESCCCC1CCC(CCCOc2ccc(-c3ccc(C4CO4)c(F)c3C(F)F)nc2)CC1
InChIInChI=1S/C26H32F3NO2/c1-2-4-17-6-8-18(9-7-17)5-3-14-31-19-10-13-22(30-15-19)20-11-12-21(23-16-32-23)25(27)24(20)26(28)29/h10-13,15,17-18,23,26H,2-9,14,16H2,1H3
InChIKeyLOBYVXPQHWDBND-UHFFFAOYSA-N
XLogP7.66
TPSA34.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-3-fluoro-4-(oxiran-2-yl)phenyl]-5-[3-(4-propylcyclohexyl)propoxy]pyridine?
The IUPAC name of 2-[2-(difluoromethyl)-3-fluoro-4-(oxiran-2-yl)phenyl]-5-[3-(4-propylcyclohexyl)propoxy]pyridine (CID 89009250) is 2-[2-(difluoromethyl)-3-fluoro-4-(oxiran-2-yl)phenyl]-5-[3-(4-propylcyclohexyl)propoxy]pyridine.
What is the SMILES notation for 2-[2-(difluoromethyl)-3-fluoro-4-(oxiran-2-yl)phenyl]-5-[3-(4-propylcyclohexyl)propoxy]pyridine?
The canonical SMILES for 2-[2-(difluoromethyl)-3-fluoro-4-(oxiran-2-yl)phenyl]-5-[3-(4-propylcyclohexyl)propoxy]pyridine is CCCC1CCC(CCCOc2ccc(-c3ccc(C4CO4)c(F)c3C(F)F)nc2)CC1.
What is the InChIKey of 2-[2-(difluoromethyl)-3-fluoro-4-(oxiran-2-yl)phenyl]-5-[3-(4-propylcyclohexyl)propoxy]pyridine?
The InChIKey is LOBYVXPQHWDBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3NO2/c1-2-4-17-6-8-18(9-7-17)5-3-14-31-19-10-13-22(30-15-19)20-11-12-21(23-16-32-23)25(27)24(20)26(28)29/h10-13,15,17-18,23,26H,2-9,14,16H2,1H3.
What are the key properties of 2-[2-(difluoromethyl)-3-fluoro-4-(oxiran-2-yl)phenyl]-5-[3-(4-propylcyclohexyl)propoxy]pyridine?
2-[2-(difluoromethyl)-3-fluoro-4-(oxiran-2-yl)phenyl]-5-[3-(4-propylcyclohexyl)propoxy]pyridine has a molecular weight of 447.54 g/mol, XLogP of 7.66, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)-3-fluoro-4-(oxiran-2-yl)phenyl]-5-[3-(4-propylcyclohexyl)propoxy]pyridine is sourced from PubChem (CID 89009250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).