tert-butyl 3-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-4,4-difluoropiperidine-1-carboxylate

C31H43F2N3O4 — CID 67375294

IUPACtert-butyl 3-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-4,4-difluoropiperidine-1-carboxylate
SMILESCCCCc1nnc(OCC2CN(C(=O)OC(C)(C)C)CCC2(F)F)cc1-c1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C31H43F2N3O4/c1-5-6-12-27-26(22-13-15-25(16-14-22)39-24-10-8-7-9-11-24)19-28(35-34-27)38-21-23-20-36(18-17-31(23,32)33)29(37)40-30(2,3)4/h13-16,19,23-24H,5-12,17-18,20-21H2,1-4H3
InChIKeyQMGBFOXHBQCZJJ-UHFFFAOYSA-N
MW559.70 g/mol
LogP7.47
Rot. Bonds9

About tert-butyl 3-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-4,4-difluoropiperidine-1-carboxylate

tert-butyl 3-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-4,4-difluoropiperidine-1-carboxylate (PubChem CID 67375294) has the molecular formula C31H43F2N3O4 and a molecular weight of 559.70 g/mol. Its IUPAC name is tert-butyl 3-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-4,4-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-4,4-difluoropiperidine-1-carboxylate
PubChem CID67375294
Molecular FormulaC31H43F2N3O4
Molecular Weight559.70 g/mol
Exact Mass559.32
IUPAC Nametert-butyl 3-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-4,4-difluoropiperidine-1-carboxylate
SMILESCCCCc1nnc(OCC2CN(C(=O)OC(C)(C)C)CCC2(F)F)cc1-c1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C31H43F2N3O4/c1-5-6-12-27-26(22-13-15-25(16-14-22)39-24-10-8-7-9-11-24)19-28(35-34-27)38-21-23-20-36(18-17-31(23,32)33)29(37)40-30(2,3)4/h13-16,19,23-24H,5-12,17-18,20-21H2,1-4H3
InChIKeyQMGBFOXHBQCZJJ-UHFFFAOYSA-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

Analyze tert-butyl 3-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-4,4-difluoropiperidine-1-carboxylate with MolForge

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Related Compounds

[1-[[4-[3-(6-Phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]methanol
CID 122184702
1-[[4-[3-[6-(4-Fluorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-ol
CID 122184703
N-[1-[[4-[3-[6-(4-fluorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-yl]acetamide
CID 122184704
N-[1-[[4-[3-(6-benzylpyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]acetamide
CID 122184705
N-[1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-4-yl]acetamide
CID 122184706
2-(4-Isopropylphenoxy)-1-(4-((6-methylpyridazin-3-yl)oxy)piperidin-1-yl)ethanone
CID 72717316
(Rac.)-4-[6-(2-fluoro-4-methyl-phenyl)-pyridazin-3-yloxy]-1-aza-bicyclo[3.3.1]nonane
CID 11551609
(4S,5S)-4-[6-(2-fluoro-4-methylphenyl)pyridazin-3-yl]oxy-1-azabicyclo[3.3.1]nonane
CID 11674278
3-[2-(1-Benzylpiperidin-4-yl)ethoxy]-6-phenylpyridazine
CID 11810853
3-[(4-fluorophenyl)methoxy]-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazine
CID 44176754
3-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-6-[[4-(trifluoromethyl)phenyl]methoxy]pyridazine
CID 44176755
tert-butyl 4-[6-[(Z)-1-(4-fluorophenyl)ethylideneamino]oxypyridazin-3-yl]oxypiperidine-1-carboxylate
CID 44250662

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-4,4-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-4,4-difluoropiperidine-1-carboxylate (CID 67375294) is tert-butyl 3-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-4,4-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-4,4-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-4,4-difluoropiperidine-1-carboxylate is CCCCc1nnc(OCC2CN(C(=O)OC(C)(C)C)CCC2(F)F)cc1-c1ccc(OC2CCCCC2)cc1.
What is the InChIKey of tert-butyl 3-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-4,4-difluoropiperidine-1-carboxylate?
The InChIKey is QMGBFOXHBQCZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43F2N3O4/c1-5-6-12-27-26(22-13-15-25(16-14-22)39-24-10-8-7-9-11-24)19-28(35-34-27)38-21-23-20-36(18-17-31(23,32)33)29(37)40-30(2,3)4/h13-16,19,23-24H,5-12,17-18,20-21H2,1-4H3.
What are the key properties of tert-butyl 3-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-4,4-difluoropiperidine-1-carboxylate?
tert-butyl 3-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-4,4-difluoropiperidine-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 3-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-4,4-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 67375294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).