3-butyl-1,5-dichloro-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]-4H-pyridazine

C26H35Cl2F2N3O2 — CID 123280580

IUPAC3-butyl-1,5-dichloro-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]-4H-pyridazine
SMILESCCCCC1=NN(Cl)C(OCC2CNCCC2(F)F)=C(Cl)C1c1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C26H35Cl2F2N3O2/c1-2-3-9-22-23(18-10-12-21(13-11-18)35-20-7-5-4-6-8-20)24(27)25(33(28)32-22)34-17-19-16-31-15-14-26(19,29)30/h10-13,19-20,23,31H,2-9,14-17H2,1H3
InChIKeyDUEWNOSGSRNOFR-UHFFFAOYSA-N
MW530.49 g/mol
LogP7.17
Rot. Bonds9

About 3-butyl-1,5-dichloro-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]-4H-pyridazine

3-butyl-1,5-dichloro-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]-4H-pyridazine (PubChem CID 123280580) has the molecular formula C26H35Cl2F2N3O2 and a molecular weight of 530.49 g/mol. Its IUPAC name is 3-butyl-1,5-dichloro-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]-4H-pyridazine.

Molecular Properties

Compound Name3-butyl-1,5-dichloro-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]-4H-pyridazine
PubChem CID123280580
Molecular FormulaC26H35Cl2F2N3O2
Molecular Weight530.49 g/mol
Exact Mass529.21
IUPAC Name3-butyl-1,5-dichloro-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]-4H-pyridazine
SMILESCCCCC1=NN(Cl)C(OCC2CNCCC2(F)F)=C(Cl)C1c1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C26H35Cl2F2N3O2/c1-2-3-9-22-23(18-10-12-21(13-11-18)35-20-7-5-4-6-8-20)24(27)25(33(28)32-22)34-17-19-16-31-15-14-26(19,29)30/h10-13,19-20,23,31H,2-9,14-17H2,1H3
InChIKeyDUEWNOSGSRNOFR-UHFFFAOYSA-N
XLogP7.17
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.49
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1,5-dichloro-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]-4H-pyridazine?
The IUPAC name of 3-butyl-1,5-dichloro-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]-4H-pyridazine (CID 123280580) is 3-butyl-1,5-dichloro-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]-4H-pyridazine.
What is the SMILES notation for 3-butyl-1,5-dichloro-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]-4H-pyridazine?
The canonical SMILES for 3-butyl-1,5-dichloro-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]-4H-pyridazine is CCCCC1=NN(Cl)C(OCC2CNCCC2(F)F)=C(Cl)C1c1ccc(OC2CCCCC2)cc1.
What is the InChIKey of 3-butyl-1,5-dichloro-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]-4H-pyridazine?
The InChIKey is DUEWNOSGSRNOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35Cl2F2N3O2/c1-2-3-9-22-23(18-10-12-21(13-11-18)35-20-7-5-4-6-8-20)24(27)25(33(28)32-22)34-17-19-16-31-15-14-26(19,29)30/h10-13,19-20,23,31H,2-9,14-17H2,1H3.
What are the key properties of 3-butyl-1,5-dichloro-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]-4H-pyridazine?
3-butyl-1,5-dichloro-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]-4H-pyridazine has a molecular weight of 530.49 g/mol, XLogP of 7.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1,5-dichloro-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]-4H-pyridazine is sourced from PubChem (CID 123280580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).