3-butyl-4-(4-cyclohexyloxyphenyl)-6-[1-(4,4-difluoropiperidin-3-yl)ethoxy]pyridazine

C27H37F2N3O2 — CID 67372258

IUPAC3-butyl-4-(4-cyclohexyloxyphenyl)-6-[1-(4,4-difluoropiperidin-3-yl)ethoxy]pyridazine
SMILESCCCCc1nnc(OC(C)C2CNCCC2(F)F)cc1-c1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C27H37F2N3O2/c1-3-4-10-25-23(20-11-13-22(14-12-20)34-21-8-6-5-7-9-21)17-26(32-31-25)33-19(2)24-18-30-16-15-27(24,28)29/h11-14,17,19,21,24,30H,3-10,15-16,18H2,1-2H3
InChIKeyPGFZNQQHLFGIBN-UHFFFAOYSA-N
MW473.61 g/mol
LogP6.21
Rot. Bonds9

About 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[1-(4,4-difluoropiperidin-3-yl)ethoxy]pyridazine

3-butyl-4-(4-cyclohexyloxyphenyl)-6-[1-(4,4-difluoropiperidin-3-yl)ethoxy]pyridazine (PubChem CID 67372258) has the molecular formula C27H37F2N3O2 and a molecular weight of 473.61 g/mol. Its IUPAC name is 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[1-(4,4-difluoropiperidin-3-yl)ethoxy]pyridazine.

Molecular Properties

Compound Name3-butyl-4-(4-cyclohexyloxyphenyl)-6-[1-(4,4-difluoropiperidin-3-yl)ethoxy]pyridazine
PubChem CID67372258
Molecular FormulaC27H37F2N3O2
Molecular Weight473.61 g/mol
Exact Mass473.29
IUPAC Name3-butyl-4-(4-cyclohexyloxyphenyl)-6-[1-(4,4-difluoropiperidin-3-yl)ethoxy]pyridazine
SMILESCCCCc1nnc(OC(C)C2CNCCC2(F)F)cc1-c1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C27H37F2N3O2/c1-3-4-10-25-23(20-11-13-22(14-12-20)34-21-8-6-5-7-9-21)17-26(32-31-25)33-19(2)24-18-30-16-15-27(24,28)29/h11-14,17,19,21,24,30H,3-10,15-16,18H2,1-2H3
InChIKeyPGFZNQQHLFGIBN-UHFFFAOYSA-N
XLogP6.21
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[1-(4,4-difluoropiperidin-3-yl)ethoxy]pyridazine?
The IUPAC name of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[1-(4,4-difluoropiperidin-3-yl)ethoxy]pyridazine (CID 67372258) is 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[1-(4,4-difluoropiperidin-3-yl)ethoxy]pyridazine.
What is the SMILES notation for 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[1-(4,4-difluoropiperidin-3-yl)ethoxy]pyridazine?
The canonical SMILES for 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[1-(4,4-difluoropiperidin-3-yl)ethoxy]pyridazine is CCCCc1nnc(OC(C)C2CNCCC2(F)F)cc1-c1ccc(OC2CCCCC2)cc1.
What is the InChIKey of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[1-(4,4-difluoropiperidin-3-yl)ethoxy]pyridazine?
The InChIKey is PGFZNQQHLFGIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F2N3O2/c1-3-4-10-25-23(20-11-13-22(14-12-20)34-21-8-6-5-7-9-21)17-26(32-31-25)33-19(2)24-18-30-16-15-27(24,28)29/h11-14,17,19,21,24,30H,3-10,15-16,18H2,1-2H3.
What are the key properties of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[1-(4,4-difluoropiperidin-3-yl)ethoxy]pyridazine?
3-butyl-4-(4-cyclohexyloxyphenyl)-6-[1-(4,4-difluoropiperidin-3-yl)ethoxy]pyridazine has a molecular weight of 473.61 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[1-(4,4-difluoropiperidin-3-yl)ethoxy]pyridazine is sourced from PubChem (CID 67372258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).