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

C26H37Cl2F2N3O2 — CID 67372156

IUPAC3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine;dihydrochloride
SMILESCCCCc1nnc(OCC2CNCCC2(F)F)cc1-c1ccc(OC2CCCCC2)cc1.Cl.Cl
InChIInChI=1S/C26H35F2N3O2.2ClH/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;2*1H
InChIKeyAPJJTSZSXQWSNU-UHFFFAOYSA-N
MW532.50 g/mol
LogP6.66
Rot. Bonds9

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

3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine;dihydrochloride (PubChem CID 67372156) has the molecular formula C26H37Cl2F2N3O2 and a molecular weight of 532.50 g/mol. Its IUPAC name is 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine;dihydrochloride.

Molecular Properties

Compound Name3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine;dihydrochloride
PubChem CID67372156
Molecular FormulaC26H37Cl2F2N3O2
Molecular Weight532.50 g/mol
Exact Mass531.22
IUPAC Name3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine;dihydrochloride
SMILESCCCCc1nnc(OCC2CNCCC2(F)F)cc1-c1ccc(OC2CCCCC2)cc1.Cl.Cl
InChIInChI=1S/C26H35F2N3O2.2ClH/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;2*1H
InChIKeyAPJJTSZSXQWSNU-UHFFFAOYSA-N
XLogP6.66
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.50
LogP ≤ 56.66
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;dihydrochloride?
The IUPAC name of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine;dihydrochloride (CID 67372156) is 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine;dihydrochloride.
What is the SMILES notation for 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine;dihydrochloride?
The canonical SMILES for 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine;dihydrochloride is CCCCc1nnc(OCC2CNCCC2(F)F)cc1-c1ccc(OC2CCCCC2)cc1.Cl.Cl.
What is the InChIKey of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine;dihydrochloride?
The InChIKey is APJJTSZSXQWSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F2N3O2.2ClH/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;2*1H.
What are the key properties of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine;dihydrochloride?
3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine;dihydrochloride has a molecular weight of 532.50 g/mol, XLogP of 6.66, 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;dihydrochloride is sourced from PubChem (CID 67372156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).