3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyridazine

C27H38FN3O2 — CID 58438408

IUPAC3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyridazine
SMILESCCCCc1nnc(OCC2(F)CCN(C)CC2)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(30-29-25)32-20-27(28)15-17-31(2)18-16-27/h11-14,19,22H,3-10,15-18,20H2,1-2H3
InChIKeyNQYLBUPYQJVOAX-UHFFFAOYSA-N
MW455.62 g/mol
LogP6.01
Rot. Bonds9

About 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyridazine

3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyridazine (PubChem CID 58438408) has the molecular formula C27H38FN3O2 and a molecular weight of 455.62 g/mol. Its IUPAC name is 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyridazine.

Molecular Properties

Compound Name3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyridazine
PubChem CID58438408
Molecular FormulaC27H38FN3O2
Molecular Weight455.62 g/mol
Exact Mass455.29
IUPAC Name3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyridazine
SMILESCCCCc1nnc(OCC2(F)CCN(C)CC2)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(30-29-25)32-20-27(28)15-17-31(2)18-16-27/h11-14,19,22H,3-10,15-18,20H2,1-2H3
InChIKeyNQYLBUPYQJVOAX-UHFFFAOYSA-N
XLogP6.01
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.62
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyridazine?
The IUPAC name of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyridazine (CID 58438408) is 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyridazine.
What is the SMILES notation for 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyridazine?
The canonical SMILES for 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyridazine is CCCCc1nnc(OCC2(F)CCN(C)CC2)cc1-c1ccc(OC2CCCCC2)cc1.
What is the InChIKey of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyridazine?
The InChIKey is NQYLBUPYQJVOAX-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(30-29-25)32-20-27(28)15-17-31(2)18-16-27/h11-14,19,22H,3-10,15-18,20H2,1-2H3.
What are the key properties of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyridazine?
3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyridazine has a molecular weight of 455.62 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyridazine is sourced from PubChem (CID 58438408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).