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

C31H43F2N3O4 — CID 67378706

IUPACtert-butyl 3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-4-(difluoromethyl)piperidine-1-carboxylate
SMILESCCCCc1nnc(OC2CN(C(=O)OC(C)(C)C)CCC2C(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
InChIKeyXOVRYYMRKIJHSA-UHFFFAOYSA-N
MW559.70 g/mol
LogP7.47
Rot. Bonds9

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

tert-butyl 3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-4-(difluoromethyl)piperidine-1-carboxylate (PubChem CID 67378706) 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]oxy-4-(difluoromethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-4-(difluoromethyl)piperidine-1-carboxylate
PubChem CID67378706
Molecular FormulaC31H43F2N3O4
Molecular Weight559.70 g/mol
Exact Mass559.32
IUPAC Nametert-butyl 3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-4-(difluoromethyl)piperidine-1-carboxylate
SMILESCCCCc1nnc(OC2CN(C(=O)OC(C)(C)C)CCC2C(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
InChIKeyXOVRYYMRKIJHSA-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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-4-(difluoromethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-4-(difluoromethyl)piperidine-1-carboxylate (CID 67378706) is tert-butyl 3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-4-(difluoromethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-4-(difluoromethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-4-(difluoromethyl)piperidine-1-carboxylate is CCCCc1nnc(OC2CN(C(=O)OC(C)(C)C)CCC2C(F)F)cc1-c1ccc(OC2CCCCC2)cc1.
What is the InChIKey of tert-butyl 3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-4-(difluoromethyl)piperidine-1-carboxylate?
The InChIKey is XOVRYYMRKIJHSA-UHFFFAOYSA-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.
What are the key properties of tert-butyl 3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-4-(difluoromethyl)piperidine-1-carboxylate?
tert-butyl 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 3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-4-(difluoromethyl)piperidine-1-carboxylate is sourced from PubChem (CID 67378706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).