3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine

C26H35F2N3O2 — CID 67372157

IUPAC3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine
SMILESCCCCc1nnc(OCC2CNCCC2(F)F)cc1-c1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C26H35F2N3O2/c1-2-3-9-24-23(19-10-12-22(13-11-19)33-21-7-5-4-6-8-21)16-25(31-30-24)32-18-20-17-29-15-14-26(20,27)28/h10-13,16,20-21,29H,2-9,14-15,17-18H2,1H3
InChIKeyWWLYXAYSIORXPR-UHFFFAOYSA-N
MW459.58 g/mol
LogP5.82
Rot. Bonds9

About 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine

3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine (PubChem CID 67372157) has the molecular formula C26H35F2N3O2 and a molecular weight of 459.58 g/mol. Its IUPAC name is 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine.

Molecular Properties

Compound Name3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine
PubChem CID67372157
Molecular FormulaC26H35F2N3O2
Molecular Weight459.58 g/mol
Exact Mass459.27
IUPAC Name3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine
SMILESCCCCc1nnc(OCC2CNCCC2(F)F)cc1-c1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C26H35F2N3O2/c1-2-3-9-24-23(19-10-12-22(13-11-19)33-21-7-5-4-6-8-21)16-25(31-30-24)32-18-20-17-29-15-14-26(20,27)28/h10-13,16,20-21,29H,2-9,14-15,17-18H2,1H3
InChIKeyWWLYXAYSIORXPR-UHFFFAOYSA-N
XLogP5.82
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.58
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine?
The IUPAC name of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine (CID 67372157) is 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine.
What is the SMILES notation for 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine?
The canonical SMILES for 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine is CCCCc1nnc(OCC2CNCCC2(F)F)cc1-c1ccc(OC2CCCCC2)cc1.
What is the InChIKey of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine?
The InChIKey is WWLYXAYSIORXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F2N3O2/c1-2-3-9-24-23(19-10-12-22(13-11-19)33-21-7-5-4-6-8-21)16-25(31-30-24)32-18-20-17-29-15-14-26(20,27)28/h10-13,16,20-21,29H,2-9,14-15,17-18H2,1H3.
What are the key properties of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine?
3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine has a molecular weight of 459.58 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine is sourced from PubChem (CID 67372157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).