tert-butyl (3S,4R)-3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-4-(difluoromethyl)piperidine-1-carboxylate

C31H43F2N3O4 — CID 86657812

IUPACtert-butyl (3S,4R)-3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-4-(difluoromethyl)piperidine-1-carboxylate
SMILESCCCCc1nnc(O[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@H]2C(F)F)cc1-c1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C31H43F2N3O4/c1-5-6-12-26-25(21-13-15-23(16-14-21)38-22-10-8-7-9-11-22)19-28(35-34-26)39-27-20-36(18-17-24(27)29(32)33)30(37)40-31(2,3)4/h13-16,19,22,24,27,29H,5-12,17-18,20H2,1-4H3/t24-,27-/m1/s1
InChIKeyXOVRYYMRKIJHSA-SHQCIBLASA-N
MW559.70 g/mol
LogP7.47
Rot. Bonds9

About tert-butyl (3S,4R)-3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-4-(difluoromethyl)piperidine-1-carboxylate

tert-butyl (3S,4R)-3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-4-(difluoromethyl)piperidine-1-carboxylate (PubChem CID 86657812) has the molecular formula C31H43F2N3O4 and a molecular weight of 559.70 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-4-(difluoromethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-4-(difluoromethyl)piperidine-1-carboxylate
PubChem CID86657812
Molecular FormulaC31H43F2N3O4
Molecular Weight559.70 g/mol
Exact Mass559.32
IUPAC Nametert-butyl (3S,4R)-3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-4-(difluoromethyl)piperidine-1-carboxylate
SMILESCCCCc1nnc(O[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@H]2C(F)F)cc1-c1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C31H43F2N3O4/c1-5-6-12-26-25(21-13-15-23(16-14-21)38-22-10-8-7-9-11-22)19-28(35-34-26)39-27-20-36(18-17-24(27)29(32)33)30(37)40-31(2,3)4/h13-16,19,22,24,27,29H,5-12,17-18,20H2,1-4H3/t24-,27-/m1/s1
InChIKeyXOVRYYMRKIJHSA-SHQCIBLASA-N
XLogP7.47
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.70
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5,6-dimethylpyridazin-3-yl)oxy-1-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]ethanone
CID 129375304
4-{2-[(6-Phenylpyridazin-3-YL)oxy]hex-5-EN-1-YL}morpholine
CID 56909570
2-(4-Isopropylphenoxy)-1-(4-((6-methylpyridazin-3-yl)oxy)piperidin-1-yl)ethanone
CID 72717316
2-(benzyloxy)-1-[(S)-3-(6-methyl-3-pyridazinyloxy)-1-piperidyl]-1-ethanone
CID 100643153
2,2,2-trifluoro-N-(2-((6-(4-methoxyphenyl)pyridazin-3-yl)oxy)ethyl)acetamide
CID 41782160
(Rac.)-3-[6-(4-fluorophenyl)-pyridazin-3-yloxy]-1-aza-bicyclo[2.2.2]octane
CID 9817766
3-[6-(2-Fluoro-4-methylphenyl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane
CID 11529953
(2S,3R)-3-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane
CID 11652786
(3R)-3-[6-(4-fluorophenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
CID 16727409
2-[6-(2-Fluoro-phenyl)-pyridazin-3-yloxy]-1-(piperidin-1-yl)-ethanone
CID 24946899
tert-butyl 4-[6-[(Z)-1-(4-fluorophenyl)ethylideneamino]oxypyridazin-3-yl]oxypiperidine-1-carboxylate
CID 44250662
(3R)-3-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
CID 50914969

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-4-(difluoromethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-4-(difluoromethyl)piperidine-1-carboxylate (CID 86657812) is tert-butyl (3S,4R)-3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-4-(difluoromethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-4-(difluoromethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-4-(difluoromethyl)piperidine-1-carboxylate is CCCCc1nnc(O[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@H]2C(F)F)cc1-c1ccc(OC2CCCCC2)cc1.
What is the InChIKey of tert-butyl (3S,4R)-3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-4-(difluoromethyl)piperidine-1-carboxylate?
The InChIKey is XOVRYYMRKIJHSA-SHQCIBLASA-N. The full InChI is InChI=1S/C31H43F2N3O4/c1-5-6-12-26-25(21-13-15-23(16-14-21)38-22-10-8-7-9-11-22)19-28(35-34-26)39-27-20-36(18-17-24(27)29(32)33)30(37)40-31(2,3)4/h13-16,19,22,24,27,29H,5-12,17-18,20H2,1-4H3/t24-,27-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-4-(difluoromethyl)piperidine-1-carboxylate?
tert-butyl (3S,4R)-3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-4-(difluoromethyl)piperidine-1-carboxylate has a molecular weight of 559.70 g/mol, XLogP of 7.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-4-(difluoromethyl)piperidine-1-carboxylate is sourced from PubChem (CID 86657812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).