3-butyl-4-(4-cyclohexyloxyphenyl)-6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)pyridazine

C27H36F3N3O2 — CID 58438424

IUPAC3-butyl-4-(4-cyclohexyloxyphenyl)-6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)pyridazine
SMILESCCCCc1nnc(OC2CCN(C)CC2)c(C(F)(F)F)c1-c1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C27H36F3N3O2/c1-3-4-10-23-24(19-11-13-21(14-12-19)34-20-8-6-5-7-9-20)25(27(28,29)30)26(32-31-23)35-22-15-17-33(2)18-16-22/h11-14,20,22H,3-10,15-18H2,1-2H3
InChIKeySGFWOIGIOLRMFH-UHFFFAOYSA-N
MW491.60 g/mol
LogP6.69
Rot. Bonds8

About 3-butyl-4-(4-cyclohexyloxyphenyl)-6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)pyridazine

3-butyl-4-(4-cyclohexyloxyphenyl)-6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)pyridazine (PubChem CID 58438424) has the molecular formula C27H36F3N3O2 and a molecular weight of 491.60 g/mol. Its IUPAC name is 3-butyl-4-(4-cyclohexyloxyphenyl)-6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)pyridazine.

Molecular Properties

Compound Name3-butyl-4-(4-cyclohexyloxyphenyl)-6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)pyridazine
PubChem CID58438424
Molecular FormulaC27H36F3N3O2
Molecular Weight491.60 g/mol
Exact Mass491.28
IUPAC Name3-butyl-4-(4-cyclohexyloxyphenyl)-6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)pyridazine
SMILESCCCCc1nnc(OC2CCN(C)CC2)c(C(F)(F)F)c1-c1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C27H36F3N3O2/c1-3-4-10-23-24(19-11-13-21(14-12-19)34-20-8-6-5-7-9-20)25(27(28,29)30)26(32-31-23)35-22-15-17-33(2)18-16-22/h11-14,20,22H,3-10,15-18H2,1-2H3
InChIKeySGFWOIGIOLRMFH-UHFFFAOYSA-N
XLogP6.69
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 56.69
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-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)pyridazine?
The IUPAC name of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)pyridazine (CID 58438424) is 3-butyl-4-(4-cyclohexyloxyphenyl)-6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)pyridazine.
What is the SMILES notation for 3-butyl-4-(4-cyclohexyloxyphenyl)-6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)pyridazine?
The canonical SMILES for 3-butyl-4-(4-cyclohexyloxyphenyl)-6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)pyridazine is CCCCc1nnc(OC2CCN(C)CC2)c(C(F)(F)F)c1-c1ccc(OC2CCCCC2)cc1.
What is the InChIKey of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)pyridazine?
The InChIKey is SGFWOIGIOLRMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N3O2/c1-3-4-10-23-24(19-11-13-21(14-12-19)34-20-8-6-5-7-9-20)25(27(28,29)30)26(32-31-23)35-22-15-17-33(2)18-16-22/h11-14,20,22H,3-10,15-18H2,1-2H3.
What are the key properties of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)pyridazine?
3-butyl-4-(4-cyclohexyloxyphenyl)-6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)pyridazine has a molecular weight of 491.60 g/mol, XLogP of 6.69, 8 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-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)pyridazine is sourced from PubChem (CID 58438424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).