3-butyl-4-[4-(4,4-difluorocyclohexyl)oxyphenyl]-6-(1-methylpiperidin-4-yl)oxypyridazine

C26H35F2N3O2 — CID 58438363

IUPAC3-butyl-4-[4-(4,4-difluorocyclohexyl)oxyphenyl]-6-(1-methylpiperidin-4-yl)oxypyridazine
SMILESCCCCc1nnc(OC2CCN(C)CC2)cc1-c1ccc(OC2CCC(F)(F)CC2)cc1
InChIInChI=1S/C26H35F2N3O2/c1-3-4-5-24-23(18-25(30-29-24)33-22-12-16-31(2)17-13-22)19-6-8-20(9-7-19)32-21-10-14-26(27,28)15-11-21/h6-9,18,21-22H,3-5,10-17H2,1-2H3
InChIKeyMRHKMFJNCXRKNL-UHFFFAOYSA-N
MW459.58 g/mol
LogP5.92
Rot. Bonds8

About 3-butyl-4-[4-(4,4-difluorocyclohexyl)oxyphenyl]-6-(1-methylpiperidin-4-yl)oxypyridazine

3-butyl-4-[4-(4,4-difluorocyclohexyl)oxyphenyl]-6-(1-methylpiperidin-4-yl)oxypyridazine (PubChem CID 58438363) has the molecular formula C26H35F2N3O2 and a molecular weight of 459.58 g/mol. Its IUPAC name is 3-butyl-4-[4-(4,4-difluorocyclohexyl)oxyphenyl]-6-(1-methylpiperidin-4-yl)oxypyridazine.

Molecular Properties

Compound Name3-butyl-4-[4-(4,4-difluorocyclohexyl)oxyphenyl]-6-(1-methylpiperidin-4-yl)oxypyridazine
PubChem CID58438363
Molecular FormulaC26H35F2N3O2
Molecular Weight459.58 g/mol
Exact Mass459.27
IUPAC Name3-butyl-4-[4-(4,4-difluorocyclohexyl)oxyphenyl]-6-(1-methylpiperidin-4-yl)oxypyridazine
SMILESCCCCc1nnc(OC2CCN(C)CC2)cc1-c1ccc(OC2CCC(F)(F)CC2)cc1
InChIInChI=1S/C26H35F2N3O2/c1-3-4-5-24-23(18-25(30-29-24)33-22-12-16-31(2)17-13-22)19-6-8-20(9-7-19)32-21-10-14-26(27,28)15-11-21/h6-9,18,21-22H,3-5,10-17H2,1-2H3
InChIKeyMRHKMFJNCXRKNL-UHFFFAOYSA-N
XLogP5.92
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.58
LogP ≤ 55.92
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-(4,4-difluorocyclohexyl)oxyphenyl]-6-(1-methylpiperidin-4-yl)oxypyridazine?
The IUPAC name of 3-butyl-4-[4-(4,4-difluorocyclohexyl)oxyphenyl]-6-(1-methylpiperidin-4-yl)oxypyridazine (CID 58438363) is 3-butyl-4-[4-(4,4-difluorocyclohexyl)oxyphenyl]-6-(1-methylpiperidin-4-yl)oxypyridazine.
What is the SMILES notation for 3-butyl-4-[4-(4,4-difluorocyclohexyl)oxyphenyl]-6-(1-methylpiperidin-4-yl)oxypyridazine?
The canonical SMILES for 3-butyl-4-[4-(4,4-difluorocyclohexyl)oxyphenyl]-6-(1-methylpiperidin-4-yl)oxypyridazine is CCCCc1nnc(OC2CCN(C)CC2)cc1-c1ccc(OC2CCC(F)(F)CC2)cc1.
What is the InChIKey of 3-butyl-4-[4-(4,4-difluorocyclohexyl)oxyphenyl]-6-(1-methylpiperidin-4-yl)oxypyridazine?
The InChIKey is MRHKMFJNCXRKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F2N3O2/c1-3-4-5-24-23(18-25(30-29-24)33-22-12-16-31(2)17-13-22)19-6-8-20(9-7-19)32-21-10-14-26(27,28)15-11-21/h6-9,18,21-22H,3-5,10-17H2,1-2H3.
What are the key properties of 3-butyl-4-[4-(4,4-difluorocyclohexyl)oxyphenyl]-6-(1-methylpiperidin-4-yl)oxypyridazine?
3-butyl-4-[4-(4,4-difluorocyclohexyl)oxyphenyl]-6-(1-methylpiperidin-4-yl)oxypyridazine has a molecular weight of 459.58 g/mol, XLogP of 5.92, 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-(4,4-difluorocyclohexyl)oxyphenyl]-6-(1-methylpiperidin-4-yl)oxypyridazine is sourced from PubChem (CID 58438363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).