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

C28H40ClF3N4O3 — CID 168963318

IUPAC4-chloro-2-cyclohexyl-5-(oxan-3-ylmethylamino)pyridazin-3-one;N-cyclopropyl-4-(trifluoromethoxy)aniline;ethane
SMILESCC.FC(F)(F)Oc1ccc(NC2CC2)cc1.O=c1c(Cl)c(NCC2CCCOC2)cnn1C1CCCCC1
InChIInChI=1S/C16H24ClN3O2.C10H10F3NO.C2H6/c17-15-14(18-9-12-5-4-8-22-11-12)10-19-20(16(15)21)13-6-2-1-3-7-13;11-10(12,13)15-9-5-3-8(4-6-9)14-7-1-2-7;1-2/h10,12-13,18H,1-9,11H2;3-7,14H,1-2H2;1-2H3
InChIKeyIMIHTXWTEDUHHH-UHFFFAOYSA-N
MW573.10 g/mol
LogP7.43
Rot. Bonds7

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

4-chloro-2-cyclohexyl-5-(oxan-3-ylmethylamino)pyridazin-3-one;N-cyclopropyl-4-(trifluoromethoxy)aniline;ethane (PubChem CID 168963318) has the molecular formula C28H40ClF3N4O3 and a molecular weight of 573.10 g/mol. Its IUPAC name is 4-chloro-2-cyclohexyl-5-(oxan-3-ylmethylamino)pyridazin-3-one;N-cyclopropyl-4-(trifluoromethoxy)aniline;ethane.

Molecular Properties

Compound Name4-chloro-2-cyclohexyl-5-(oxan-3-ylmethylamino)pyridazin-3-one;N-cyclopropyl-4-(trifluoromethoxy)aniline;ethane
PubChem CID168963318
Molecular FormulaC28H40ClF3N4O3
Molecular Weight573.10 g/mol
Exact Mass572.27
IUPAC Name4-chloro-2-cyclohexyl-5-(oxan-3-ylmethylamino)pyridazin-3-one;N-cyclopropyl-4-(trifluoromethoxy)aniline;ethane
SMILESCC.FC(F)(F)Oc1ccc(NC2CC2)cc1.O=c1c(Cl)c(NCC2CCCOC2)cnn1C1CCCCC1
InChIInChI=1S/C16H24ClN3O2.C10H10F3NO.C2H6/c17-15-14(18-9-12-5-4-8-22-11-12)10-19-20(16(15)21)13-6-2-1-3-7-13;11-10(12,13)15-9-5-3-8(4-6-9)14-7-1-2-7;1-2/h10,12-13,18H,1-9,11H2;3-7,14H,1-2H2;1-2H3
InChIKeyIMIHTXWTEDUHHH-UHFFFAOYSA-N
XLogP7.43
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.10
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-cyclohexyl-5-(oxan-3-ylmethylamino)pyridazin-3-one;N-cyclopropyl-4-(trifluoromethoxy)aniline;ethane?
The IUPAC name of 4-chloro-2-cyclohexyl-5-(oxan-3-ylmethylamino)pyridazin-3-one;N-cyclopropyl-4-(trifluoromethoxy)aniline;ethane (CID 168963318) is 4-chloro-2-cyclohexyl-5-(oxan-3-ylmethylamino)pyridazin-3-one;N-cyclopropyl-4-(trifluoromethoxy)aniline;ethane.
What is the SMILES notation for 4-chloro-2-cyclohexyl-5-(oxan-3-ylmethylamino)pyridazin-3-one;N-cyclopropyl-4-(trifluoromethoxy)aniline;ethane?
The canonical SMILES for 4-chloro-2-cyclohexyl-5-(oxan-3-ylmethylamino)pyridazin-3-one;N-cyclopropyl-4-(trifluoromethoxy)aniline;ethane is CC.FC(F)(F)Oc1ccc(NC2CC2)cc1.O=c1c(Cl)c(NCC2CCCOC2)cnn1C1CCCCC1.
What is the InChIKey of 4-chloro-2-cyclohexyl-5-(oxan-3-ylmethylamino)pyridazin-3-one;N-cyclopropyl-4-(trifluoromethoxy)aniline;ethane?
The InChIKey is IMIHTXWTEDUHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O2.C10H10F3NO.C2H6/c17-15-14(18-9-12-5-4-8-22-11-12)10-19-20(16(15)21)13-6-2-1-3-7-13;11-10(12,13)15-9-5-3-8(4-6-9)14-7-1-2-7;1-2/h10,12-13,18H,1-9,11H2;3-7,14H,1-2H2;1-2H3.
What are the key properties of 4-chloro-2-cyclohexyl-5-(oxan-3-ylmethylamino)pyridazin-3-one;N-cyclopropyl-4-(trifluoromethoxy)aniline;ethane?
4-chloro-2-cyclohexyl-5-(oxan-3-ylmethylamino)pyridazin-3-one;N-cyclopropyl-4-(trifluoromethoxy)aniline;ethane has a molecular weight of 573.10 g/mol, XLogP of 7.43, 7 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-(oxan-3-ylmethylamino)pyridazin-3-one;N-cyclopropyl-4-(trifluoromethoxy)aniline;ethane is sourced from PubChem (CID 168963318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).