N-[2-(cyclohexanecarbonylamino)ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

C22H25F3N4O3 — CID 55805670

IUPACN-[2-(cyclohexanecarbonylamino)ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)NCCNC(=O)C2CCCCC2)nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C22H25F3N4O3/c1-14-13-18(30)19(28-29(14)17-10-6-5-9-16(17)22(23,24)25)21(32)27-12-11-26-20(31)15-7-3-2-4-8-15/h5-6,9-10,13,15H,2-4,7-8,11-12H2,1H3,(H,26,31)(H,27,32)
InChIKeyIWSWEOWBVOANON-UHFFFAOYSA-N
MW450.46 g/mol
LogP2.99
Rot. Bonds6

About N-[2-(cyclohexanecarbonylamino)ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

N-[2-(cyclohexanecarbonylamino)ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (PubChem CID 55805670) has the molecular formula C22H25F3N4O3 and a molecular weight of 450.46 g/mol. Its IUPAC name is N-[2-(cyclohexanecarbonylamino)ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexanecarbonylamino)ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
PubChem CID55805670
Molecular FormulaC22H25F3N4O3
Molecular Weight450.46 g/mol
Exact Mass450.19
IUPAC NameN-[2-(cyclohexanecarbonylamino)ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)NCCNC(=O)C2CCCCC2)nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C22H25F3N4O3/c1-14-13-18(30)19(28-29(14)17-10-6-5-9-16(17)22(23,24)25)21(32)27-12-11-26-20(31)15-7-3-2-4-8-15/h5-6,9-10,13,15H,2-4,7-8,11-12H2,1H3,(H,26,31)(H,27,32)
InChIKeyIWSWEOWBVOANON-UHFFFAOYSA-N
XLogP2.99
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-N-[2-(methylamino)ethyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 119499946
N-[2-[(2-fluorobenzoyl)amino]ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 55974052
N-(2-aminoethyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride
CID 119382037
N-cyclohexyl-N,6-dimethyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 51210732
N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 56558876
6-methyl-4-oxo-N-(2-phenylsulfanylethyl)-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 18208505
N-(3-aminobutyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride
CID 119494839
N-(2-hydroxypropyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 78855377
6-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 48731183
N-(furan-2-ylmethyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 8867854
N-benzyl-N-cyclopropyl-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 38252656
6-methyl-4-oxo-N-(2-quinolin-8-ylethyl)-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 39317701

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexanecarbonylamino)ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The IUPAC name of N-[2-(cyclohexanecarbonylamino)ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (CID 55805670) is N-[2-(cyclohexanecarbonylamino)ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.
What is the SMILES notation for N-[2-(cyclohexanecarbonylamino)ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexanecarbonylamino)ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is Cc1cc(=O)c(C(=O)NCCNC(=O)C2CCCCC2)nn1-c1ccccc1C(F)(F)F.
What is the InChIKey of N-[2-(cyclohexanecarbonylamino)ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The InChIKey is IWSWEOWBVOANON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O3/c1-14-13-18(30)19(28-29(14)17-10-6-5-9-16(17)22(23,24)25)21(32)27-12-11-26-20(31)15-7-3-2-4-8-15/h5-6,9-10,13,15H,2-4,7-8,11-12H2,1H3,(H,26,31)(H,27,32).
What are the key properties of N-[2-(cyclohexanecarbonylamino)ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
N-[2-(cyclohexanecarbonylamino)ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide has a molecular weight of 450.46 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexanecarbonylamino)ethyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is sourced from PubChem (CID 55805670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).