6-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

C22H22F3N5O3 — CID 31164133

IUPAC6-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCc1nc(C2(NC(=O)c3nn(-c4ccccc4C(F)(F)F)c(C)cc3=O)CCCCC2)no1
InChIInChI=1S/C22H22F3N5O3/c1-13-12-17(31)18(28-30(13)16-9-5-4-8-15(16)22(23,24)25)19(32)27-21(10-6-3-7-11-21)20-26-14(2)33-29-20/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3,(H,27,32)
InChIKeyWXDJUBGRCKBABV-UHFFFAOYSA-N
MW461.44 g/mol
LogP3.84
Rot. Bonds4

About 6-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

6-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (PubChem CID 31164133) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is 6-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
PubChem CID31164133
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC Name6-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCc1nc(C2(NC(=O)c3nn(-c4ccccc4C(F)(F)F)c(C)cc3=O)CCCCC2)no1
InChIInChI=1S/C22H22F3N5O3/c1-13-12-17(31)18(28-30(13)16-9-5-4-8-15(16)22(23,24)25)19(32)27-21(10-6-3-7-11-21)20-26-14(2)33-29-20/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3,(H,27,32)
InChIKeyWXDJUBGRCKBABV-UHFFFAOYSA-N
XLogP3.84
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The IUPAC name of 6-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (CID 31164133) is 6-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.
What is the SMILES notation for 6-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The canonical SMILES for 6-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is Cc1nc(C2(NC(=O)c3nn(-c4ccccc4C(F)(F)F)c(C)cc3=O)CCCCC2)no1.
What is the InChIKey of 6-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The InChIKey is WXDJUBGRCKBABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c1-13-12-17(31)18(28-30(13)16-9-5-4-8-15(16)22(23,24)25)19(32)27-21(10-6-3-7-11-21)20-26-14(2)33-29-20/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3,(H,27,32).
What are the key properties of 6-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
6-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide has a molecular weight of 461.44 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is sourced from PubChem (CID 31164133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).