4-chloro-2-cyclohexyl-5-(methylamino)pyridazin-3-one;N-cyclopropyl-4-(trifluoromethoxy)aniline;ethane;oxane

C28H42ClF3N4O3 — CID 168963138

IUPAC4-chloro-2-cyclohexyl-5-(methylamino)pyridazin-3-one;N-cyclopropyl-4-(trifluoromethoxy)aniline;ethane;oxane
SMILESC1CCOCC1.CC.CNc1cnn(C2CCCCC2)c(=O)c1Cl.FC(F)(F)Oc1ccc(NC2CC2)cc1
InChIInChI=1S/C11H16ClN3O.C10H10F3NO.C5H10O.C2H6/c1-13-9-7-14-15(11(16)10(9)12)8-5-3-2-4-6-8;11-10(12,13)15-9-5-3-8(4-6-9)14-7-1-2-7;1-2-4-6-5-3-1;1-2/h7-8,13H,2-6H2,1H3;3-7,14H,1-2H2;1-5H2;1-2H3
InChIKeyLVNQWNMXJVSEHR-UHFFFAOYSA-N
MW575.12 g/mol
LogP7.82
Rot. Bonds5

About 4-chloro-2-cyclohexyl-5-(methylamino)pyridazin-3-one;N-cyclopropyl-4-(trifluoromethoxy)aniline;ethane;oxane

4-chloro-2-cyclohexyl-5-(methylamino)pyridazin-3-one;N-cyclopropyl-4-(trifluoromethoxy)aniline;ethane;oxane (PubChem CID 168963138) has the molecular formula C28H42ClF3N4O3 and a molecular weight of 575.12 g/mol. Its IUPAC name is 4-chloro-2-cyclohexyl-5-(methylamino)pyridazin-3-one;N-cyclopropyl-4-(trifluoromethoxy)aniline;ethane;oxane.

Molecular Properties

Compound Name4-chloro-2-cyclohexyl-5-(methylamino)pyridazin-3-one;N-cyclopropyl-4-(trifluoromethoxy)aniline;ethane;oxane
PubChem CID168963138
Molecular FormulaC28H42ClF3N4O3
Molecular Weight575.12 g/mol
Exact Mass574.29
IUPAC Name4-chloro-2-cyclohexyl-5-(methylamino)pyridazin-3-one;N-cyclopropyl-4-(trifluoromethoxy)aniline;ethane;oxane
SMILESC1CCOCC1.CC.CNc1cnn(C2CCCCC2)c(=O)c1Cl.FC(F)(F)Oc1ccc(NC2CC2)cc1
InChIInChI=1S/C11H16ClN3O.C10H10F3NO.C5H10O.C2H6/c1-13-9-7-14-15(11(16)10(9)12)8-5-3-2-4-6-8;11-10(12,13)15-9-5-3-8(4-6-9)14-7-1-2-7;1-2-4-6-5-3-1;1-2/h7-8,13H,2-6H2,1H3;3-7,14H,1-2H2;1-5H2;1-2H3
InChIKeyLVNQWNMXJVSEHR-UHFFFAOYSA-N
XLogP7.82
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.12
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 4-chloro-2-cyclohexyl-5-(methylamino)pyridazin-3-one;N-cyclopropyl-4-(trifluoromethoxy)aniline;ethane;oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-cyclohexyl-5-(methylamino)pyridazin-3-one;N-cyclopropyl-4-(trifluoromethoxy)aniline;ethane;oxane?
The IUPAC name of 4-chloro-2-cyclohexyl-5-(methylamino)pyridazin-3-one;N-cyclopropyl-4-(trifluoromethoxy)aniline;ethane;oxane (CID 168963138) is 4-chloro-2-cyclohexyl-5-(methylamino)pyridazin-3-one;N-cyclopropyl-4-(trifluoromethoxy)aniline;ethane;oxane.
What is the SMILES notation for 4-chloro-2-cyclohexyl-5-(methylamino)pyridazin-3-one;N-cyclopropyl-4-(trifluoromethoxy)aniline;ethane;oxane?
The canonical SMILES for 4-chloro-2-cyclohexyl-5-(methylamino)pyridazin-3-one;N-cyclopropyl-4-(trifluoromethoxy)aniline;ethane;oxane is C1CCOCC1.CC.CNc1cnn(C2CCCCC2)c(=O)c1Cl.FC(F)(F)Oc1ccc(NC2CC2)cc1.
What is the InChIKey of 4-chloro-2-cyclohexyl-5-(methylamino)pyridazin-3-one;N-cyclopropyl-4-(trifluoromethoxy)aniline;ethane;oxane?
The InChIKey is LVNQWNMXJVSEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O.C10H10F3NO.C5H10O.C2H6/c1-13-9-7-14-15(11(16)10(9)12)8-5-3-2-4-6-8;11-10(12,13)15-9-5-3-8(4-6-9)14-7-1-2-7;1-2-4-6-5-3-1;1-2/h7-8,13H,2-6H2,1H3;3-7,14H,1-2H2;1-5H2;1-2H3.
What are the key properties of 4-chloro-2-cyclohexyl-5-(methylamino)pyridazin-3-one;N-cyclopropyl-4-(trifluoromethoxy)aniline;ethane;oxane?
4-chloro-2-cyclohexyl-5-(methylamino)pyridazin-3-one;N-cyclopropyl-4-(trifluoromethoxy)aniline;ethane;oxane has a molecular weight of 575.12 g/mol, XLogP of 7.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-cyclohexyl-5-(methylamino)pyridazin-3-one;N-cyclopropyl-4-(trifluoromethoxy)aniline;ethane;oxane is sourced from PubChem (CID 168963138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).