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

C31H44FN3O4 — CID 67374462

IUPACtert-butyl 4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-4-fluoropiperidine-1-carboxylate
SMILESCCCCc1nnc(OCC2(F)CCN(C(=O)OC(C)(C)C)CC2)cc1-c1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C31H44FN3O4/c1-5-6-12-27-26(23-13-15-25(16-14-23)38-24-10-8-7-9-11-24)21-28(34-33-27)37-22-31(32)17-19-35(20-18-31)29(36)39-30(2,3)4/h13-16,21,24H,5-12,17-20,22H2,1-4H3
InChIKeyGMFRIZWFGJKPLR-UHFFFAOYSA-N
MW541.71 g/mol
LogP7.32
Rot. Bonds9

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

tert-butyl 4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 67374462) has the molecular formula C31H44FN3O4 and a molecular weight of 541.71 g/mol. Its IUPAC name is tert-butyl 4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-4-fluoropiperidine-1-carboxylate
PubChem CID67374462
Molecular FormulaC31H44FN3O4
Molecular Weight541.71 g/mol
Exact Mass541.33
IUPAC Nametert-butyl 4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-4-fluoropiperidine-1-carboxylate
SMILESCCCCc1nnc(OCC2(F)CCN(C(=O)OC(C)(C)C)CC2)cc1-c1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C31H44FN3O4/c1-5-6-12-27-26(23-13-15-25(16-14-23)38-24-10-8-7-9-11-24)21-28(34-33-27)37-22-31(32)17-19-35(20-18-31)29(36)39-30(2,3)4/h13-16,21,24H,5-12,17-20,22H2,1-4H3
InChIKeyGMFRIZWFGJKPLR-UHFFFAOYSA-N
XLogP7.32
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.71
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-4-fluoropiperidine-1-carboxylate (CID 67374462) is tert-butyl 4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-4-fluoropiperidine-1-carboxylate is CCCCc1nnc(OCC2(F)CCN(C(=O)OC(C)(C)C)CC2)cc1-c1ccc(OC2CCCCC2)cc1.
What is the InChIKey of tert-butyl 4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is GMFRIZWFGJKPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44FN3O4/c1-5-6-12-27-26(23-13-15-25(16-14-23)38-24-10-8-7-9-11-24)21-28(34-33-27)37-22-31(32)17-19-35(20-18-31)29(36)39-30(2,3)4/h13-16,21,24H,5-12,17-20,22H2,1-4H3.
What are the key properties of tert-butyl 4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-4-fluoropiperidine-1-carboxylate?
tert-butyl 4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 541.71 g/mol, XLogP of 7.32, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 67374462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).