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

C52H72Cl2F4N6O4 — CID 173066713

IUPACbis(3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine);dihydrochloride
SMILESCCCCc1nnc(OCC2CNCCC2(F)F)cc1-c1ccc(OC2CCCCC2)cc1.CCCCc1nnc(OCC2CNCCC2(F)F)cc1-c1ccc(OC2CCCCC2)cc1.Cl.Cl
InChIInChI=1S/2C26H35F2N3O2.2ClH/c2*1-2-3-9-24-23(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;;/h2*10-13,16,20-21,29H,2-9,14-15,17-18H2,1H3;2*1H
InChIKeyHCXAGZNQROHSEL-UHFFFAOYSA-N
MW992.08 g/mol
LogP12.49
Rot. Bonds18

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

bis(3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine);dihydrochloride (PubChem CID 173066713) has the molecular formula C52H72Cl2F4N6O4 and a molecular weight of 992.08 g/mol. Its IUPAC name is bis(3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine);dihydrochloride.

Molecular Properties

Compound Namebis(3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine);dihydrochloride
PubChem CID173066713
Molecular FormulaC52H72Cl2F4N6O4
Molecular Weight992.08 g/mol
Exact Mass990.49
IUPAC Namebis(3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine);dihydrochloride
SMILESCCCCc1nnc(OCC2CNCCC2(F)F)cc1-c1ccc(OC2CCCCC2)cc1.CCCCc1nnc(OCC2CNCCC2(F)F)cc1-c1ccc(OC2CCCCC2)cc1.Cl.Cl
InChIInChI=1S/2C26H35F2N3O2.2ClH/c2*1-2-3-9-24-23(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;;/h2*10-13,16,20-21,29H,2-9,14-15,17-18H2,1H3;2*1H
InChIKeyHCXAGZNQROHSEL-UHFFFAOYSA-N
XLogP12.49
TPSA112.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.08
LogP ≤ 512.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

(3S,4R)-3-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]piperidin-4-ol
CID 86657806
3-butyl-4-(4-cyclohexyloxyphenyl)-6-[[(3R,4S)-3-methoxypiperidin-4-yl]methoxy]pyridazine
CID 67375121
3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3-methoxypiperidin-4-yl)methoxy]pyridazine
CID 67375119
4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-1-methylpiperidin-3-ol;dihydrochloride
CID 67374764
3-butyl-1,5-dichloro-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]-4H-pyridazine
CID 123280580
3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3R)-1-methylpyrrolidin-3-yl]oxypyridazine;dihydrochloride
CID 67373246
6-butyl-5-(4-cyclohexyloxyphenyl)-N-[[(3S)-3-fluoropiperidin-4-yl]methyl]pyridazine-3-carboxamide
CID 67374134
3-butyl-4-(4-cyclohexyloxyphenyl)-6-[2-[(2S)-1-methylpiperidin-2-yl]ethoxy]pyridazine
CID 58438368
(3S,6R)-3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-ol;dihydrochloride
CID 67387313
ethyl 3-[4-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]propanoate;dihydrochloride
CID 67373658
6-butyl-5-(4-cyclohexyloxyphenyl)-N-(3,3-difluoro-1-methylpiperidin-4-yl)pyridazine-3-carboxamide;dihydrochloride
CID 67372759
tert-butyl (3S,4R)-4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-3-(methoxymethoxy)piperidine-1-carboxylate
CID 86657787

Frequently Asked Questions

What is the IUPAC name of bis(3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine);dihydrochloride?
The IUPAC name of bis(3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine);dihydrochloride (CID 173066713) is bis(3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine);dihydrochloride.
What is the SMILES notation for bis(3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine);dihydrochloride?
The canonical SMILES for bis(3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine);dihydrochloride is CCCCc1nnc(OCC2CNCCC2(F)F)cc1-c1ccc(OC2CCCCC2)cc1.CCCCc1nnc(OCC2CNCCC2(F)F)cc1-c1ccc(OC2CCCCC2)cc1.Cl.Cl.
What is the InChIKey of bis(3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine);dihydrochloride?
The InChIKey is HCXAGZNQROHSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H35F2N3O2.2ClH/c2*1-2-3-9-24-23(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;;/h2*10-13,16,20-21,29H,2-9,14-15,17-18H2,1H3;2*1H.
What are the key properties of bis(3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine);dihydrochloride?
bis(3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine);dihydrochloride has a molecular weight of 992.08 g/mol, XLogP of 12.49, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine);dihydrochloride is sourced from PubChem (CID 173066713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).