N-(4-carbamoylphenyl)-3-(4-chloro-2-fluorophenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide

C20H13ClF4N4O3 — CID 167198910

IUPACN-(4-carbamoylphenyl)-3-(4-chloro-2-fluorophenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCc1c(C(F)(F)F)nnc(Oc2ccc(Cl)cc2F)c1C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C20H13ClF4N4O3/c1-9-15(18(31)27-12-5-2-10(3-6-12)17(26)30)19(29-28-16(9)20(23,24)25)32-14-7-4-11(21)8-13(14)22/h2-8H,1H3,(H2,26,30)(H,27,31)
InChIKeyKWNHHEJWYJIDLY-UHFFFAOYSA-N
MW468.79 g/mol
LogP4.74
Rot. Bonds5

About N-(4-carbamoylphenyl)-3-(4-chloro-2-fluorophenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide

N-(4-carbamoylphenyl)-3-(4-chloro-2-fluorophenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 167198910) has the molecular formula C20H13ClF4N4O3 and a molecular weight of 468.79 g/mol. Its IUPAC name is N-(4-carbamoylphenyl)-3-(4-chloro-2-fluorophenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-(4-carbamoylphenyl)-3-(4-chloro-2-fluorophenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide
PubChem CID167198910
Molecular FormulaC20H13ClF4N4O3
Molecular Weight468.79 g/mol
Exact Mass468.06
IUPAC NameN-(4-carbamoylphenyl)-3-(4-chloro-2-fluorophenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCc1c(C(F)(F)F)nnc(Oc2ccc(Cl)cc2F)c1C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C20H13ClF4N4O3/c1-9-15(18(31)27-12-5-2-10(3-6-12)17(26)30)19(29-28-16(9)20(23,24)25)32-14-7-4-11(21)8-13(14)22/h2-8H,1H3,(H2,26,30)(H,27,31)
InChIKeyKWNHHEJWYJIDLY-UHFFFAOYSA-N
XLogP4.74
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.79
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chloro-2-fluorophenoxy)-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198307
3-[2-fluoro-4-(trifluoromethoxy)phenoxy]-5-methyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198003
3-(5-chloro-2-methoxyphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198145
3-(4-chloro-2-fluoro-5-methylphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198101
3-(3-fluoro-2,4-dimethylphenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197632
3-(4-chloro-3-fluoro-2-methylphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198361
3-(2,4-difluoro-5-methylphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198122
3-(4-cyano-2,3-difluorophenoxy)-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198399
3-(2-chloro-5-fluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197629
3-(2,3-difluorophenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198078
3-(3,5-difluoro-2-methylphenoxy)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167198573
3-(4-cyano-2-methoxyphenoxy)-N-(3-cyanophenyl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197611

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamoylphenyl)-3-(4-chloro-2-fluorophenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide?
The IUPAC name of N-(4-carbamoylphenyl)-3-(4-chloro-2-fluorophenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 167198910) is N-(4-carbamoylphenyl)-3-(4-chloro-2-fluorophenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide.
What is the SMILES notation for N-(4-carbamoylphenyl)-3-(4-chloro-2-fluorophenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide?
The canonical SMILES for N-(4-carbamoylphenyl)-3-(4-chloro-2-fluorophenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide is Cc1c(C(F)(F)F)nnc(Oc2ccc(Cl)cc2F)c1C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of N-(4-carbamoylphenyl)-3-(4-chloro-2-fluorophenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide?
The InChIKey is KWNHHEJWYJIDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF4N4O3/c1-9-15(18(31)27-12-5-2-10(3-6-12)17(26)30)19(29-28-16(9)20(23,24)25)32-14-7-4-11(21)8-13(14)22/h2-8H,1H3,(H2,26,30)(H,27,31).
What are the key properties of N-(4-carbamoylphenyl)-3-(4-chloro-2-fluorophenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide?
N-(4-carbamoylphenyl)-3-(4-chloro-2-fluorophenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 468.79 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamoylphenyl)-3-(4-chloro-2-fluorophenoxy)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 167198910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).