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

C26H36FN3O2 — CID 58438418

IUPAC3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3R,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+/m1/s1
InChIKeyGTBUKHHVRDAZCN-NOZRDPDXSA-N
MW441.59 g/mol
LogP5.62
Rot. Bonds8

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

3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]oxypyridazine (PubChem CID 58438418) has the molecular formula C26H36FN3O2 and a molecular weight of 441.59 g/mol. Its IUPAC name is 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]oxypyridazine.

Molecular Properties

Compound Name3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]oxypyridazine
PubChem CID58438418
Molecular FormulaC26H36FN3O2
Molecular Weight441.59 g/mol
Exact Mass441.28
IUPAC Name3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3R,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+/m1/s1
InChIKeyGTBUKHHVRDAZCN-NOZRDPDXSA-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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]oxypyridazine?
The IUPAC name of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]oxypyridazine (CID 58438418) is 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]oxypyridazine.
What is the SMILES notation for 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]oxypyridazine?
The canonical SMILES for 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3R,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-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]oxypyridazine?
The InChIKey is GTBUKHHVRDAZCN-NOZRDPDXSA-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+/m1/s1.
What are the key properties of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]oxypyridazine?
3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3R,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-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]oxypyridazine is sourced from PubChem (CID 58438418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).