3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxypyridazine

C26H36FN3O2 — CID 58438412

IUPAC3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxypyridazine
SMILESCCCCc1nnc(O[C@H]2CCN(C)C[C@@H]2F)cc1-c1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C26H36FN3O2/c1-3-4-10-24-22(17-26(29-28-24)32-25-15-16-30(2)18-23(25)27)19-11-13-21(14-12-19)31-20-8-6-5-7-9-20/h11-14,17,20,23,25H,3-10,15-16,18H2,1-2H3/t23-,25-/m0/s1
InChIKeyGTBUKHHVRDAZCN-ZCYQVOJMSA-N
MW441.59 g/mol
LogP5.62
Rot. Bonds8

About 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxypyridazine

3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxypyridazine (PubChem CID 58438412) has the molecular formula C26H36FN3O2 and a molecular weight of 441.59 g/mol. Its IUPAC name is 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxypyridazine.

Molecular Properties

Compound Name3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxypyridazine
PubChem CID58438412
Molecular FormulaC26H36FN3O2
Molecular Weight441.59 g/mol
Exact Mass441.28
IUPAC Name3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxypyridazine
SMILESCCCCc1nnc(O[C@H]2CCN(C)C[C@@H]2F)cc1-c1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C26H36FN3O2/c1-3-4-10-24-22(17-26(29-28-24)32-25-15-16-30(2)18-23(25)27)19-11-13-21(14-12-19)31-20-8-6-5-7-9-20/h11-14,17,20,23,25H,3-10,15-16,18H2,1-2H3/t23-,25-/m0/s1
InChIKeyGTBUKHHVRDAZCN-ZCYQVOJMSA-N
XLogP5.62
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.59
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxypyridazine with MolForge

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Related Compounds

3,4-Bis(4-methoxyphenyl)-6-(2,3,5,6-tetrafluorophenoxy)pyridazine
CID 10115219
3,4-Bis(4-methoxyphenyl)-6(2,3,4,5,6-pentafluorophenoxy)pyridazine
CID 10140295
3,4-Bis(4-methoxyphenyl)-6-(3,4-difluorophenoxy)pyridazine
CID 10159092
3,4-Bis(4-methoxyphenyl)-6-(phenoxy)pyridazine
CID 10178057
3,4-Bis(4-methoxyphenyl)-6-(2,6-difluorophenoxy)pyridazine
CID 10223878
3,4-Bis(4-methoxyphenyl)-6-(2,3-difluorophenoxy)pyridazine
CID 10273629
3,4-Bis(4-methoxyphenyl)-6-(4-methoxyphenoxy)pyridazine
CID 10295270
3,4-Bis(4-methoxyphenyl)-6-(2,5-difluorophenoxy)pyridazine
CID 10295622
US11208399, Example 42
CID 155284612
3-[2-(1-Benzylpiperidin-4-yl)ethoxy]-6-phenylpyridazine;hydrate;dihydrochloride
CID 49860482
(3R)-1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-3-ol
CID 122184700
1-[[4-[3-[6-(4-Chlorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-ol
CID 122184701

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxypyridazine?
The IUPAC name of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxypyridazine (CID 58438412) is 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxypyridazine.
What is the SMILES notation for 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxypyridazine?
The canonical SMILES for 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxypyridazine is CCCCc1nnc(O[C@H]2CCN(C)C[C@@H]2F)cc1-c1ccc(OC2CCCCC2)cc1.
What is the InChIKey of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxypyridazine?
The InChIKey is GTBUKHHVRDAZCN-ZCYQVOJMSA-N. The full InChI is InChI=1S/C26H36FN3O2/c1-3-4-10-24-22(17-26(29-28-24)32-25-15-16-30(2)18-23(25)27)19-11-13-21(14-12-19)31-20-8-6-5-7-9-20/h11-14,17,20,23,25H,3-10,15-16,18H2,1-2H3/t23-,25-/m0/s1.
What are the key properties of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxypyridazine?
3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxypyridazine has a molecular weight of 441.59 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxypyridazine is sourced from PubChem (CID 58438412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).