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

C27H38FN3O2 — CID 67372165

IUPAC3-butyl-4-(4-cyclohexyloxyphenyl)-6-[1-(4-fluoropiperidin-4-yl)ethoxy]pyridazine
SMILESCCCCc1nnc(OC(C)C2(F)CCNCC2)cc1-c1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C27H38FN3O2/c1-3-4-10-25-24(21-11-13-23(14-12-21)33-22-8-6-5-7-9-22)19-26(31-30-25)32-20(2)27(28)15-17-29-18-16-27/h11-14,19-20,22,29H,3-10,15-18H2,1-2H3
InChIKeyMOYJWSNKMNFPHH-UHFFFAOYSA-N
MW455.62 g/mol
LogP6.06
Rot. Bonds9

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

3-butyl-4-(4-cyclohexyloxyphenyl)-6-[1-(4-fluoropiperidin-4-yl)ethoxy]pyridazine (PubChem CID 67372165) has the molecular formula C27H38FN3O2 and a molecular weight of 455.62 g/mol. Its IUPAC name is 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[1-(4-fluoropiperidin-4-yl)ethoxy]pyridazine.

Molecular Properties

Compound Name3-butyl-4-(4-cyclohexyloxyphenyl)-6-[1-(4-fluoropiperidin-4-yl)ethoxy]pyridazine
PubChem CID67372165
Molecular FormulaC27H38FN3O2
Molecular Weight455.62 g/mol
Exact Mass455.29
IUPAC Name3-butyl-4-(4-cyclohexyloxyphenyl)-6-[1-(4-fluoropiperidin-4-yl)ethoxy]pyridazine
SMILESCCCCc1nnc(OC(C)C2(F)CCNCC2)cc1-c1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C27H38FN3O2/c1-3-4-10-25-24(21-11-13-23(14-12-21)33-22-8-6-5-7-9-22)19-26(31-30-25)32-20(2)27(28)15-17-29-18-16-27/h11-14,19-20,22,29H,3-10,15-18H2,1-2H3
InChIKeyMOYJWSNKMNFPHH-UHFFFAOYSA-N
XLogP6.06
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.62
LogP ≤ 56.06
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-fluoropiperidin-4-yl)ethoxy]pyridazine?
The IUPAC name of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[1-(4-fluoropiperidin-4-yl)ethoxy]pyridazine (CID 67372165) is 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[1-(4-fluoropiperidin-4-yl)ethoxy]pyridazine.
What is the SMILES notation for 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[1-(4-fluoropiperidin-4-yl)ethoxy]pyridazine?
The canonical SMILES for 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[1-(4-fluoropiperidin-4-yl)ethoxy]pyridazine is CCCCc1nnc(OC(C)C2(F)CCNCC2)cc1-c1ccc(OC2CCCCC2)cc1.
What is the InChIKey of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[1-(4-fluoropiperidin-4-yl)ethoxy]pyridazine?
The InChIKey is MOYJWSNKMNFPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN3O2/c1-3-4-10-25-24(21-11-13-23(14-12-21)33-22-8-6-5-7-9-22)19-26(31-30-25)32-20(2)27(28)15-17-29-18-16-27/h11-14,19-20,22,29H,3-10,15-18H2,1-2H3.
What are the key properties of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[1-(4-fluoropiperidin-4-yl)ethoxy]pyridazine?
3-butyl-4-(4-cyclohexyloxyphenyl)-6-[1-(4-fluoropiperidin-4-yl)ethoxy]pyridazine has a molecular weight of 455.62 g/mol, XLogP of 6.06, 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-fluoropiperidin-4-yl)ethoxy]pyridazine is sourced from PubChem (CID 67372165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).