N-[(4-fluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

C21H17F4N3O2 — CID 55395584

IUPACN-[(4-fluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)N(C)Cc2ccc(F)cc2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H17F4N3O2/c1-13-10-18(29)19(20(30)27(2)12-14-6-8-16(22)9-7-14)26-28(13)17-5-3-4-15(11-17)21(23,24)25/h3-11H,12H2,1-2H3
InChIKeyASTVOESYKXDTHX-UHFFFAOYSA-N
MW419.38 g/mol
LogP3.97
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

N-[(4-fluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (PubChem CID 55395584) has the molecular formula C21H17F4N3O2 and a molecular weight of 419.38 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
PubChem CID55395584
Molecular FormulaC21H17F4N3O2
Molecular Weight419.38 g/mol
Exact Mass419.13
IUPAC NameN-[(4-fluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)N(C)Cc2ccc(F)cc2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H17F4N3O2/c1-13-10-18(29)19(20(30)27(2)12-14-6-8-16(22)9-7-14)26-28(13)17-5-3-4-15(11-17)21(23,24)25/h3-11H,12H2,1-2H3
InChIKeyASTVOESYKXDTHX-UHFFFAOYSA-N
XLogP3.97
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2,4-difluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 38226597
N,6-dimethyl-N-[(3-methyldiazirin-3-yl)methyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 167930649
N,6-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 55395307
N-[[4-(diethylaminomethyl)phenyl]methyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 27333005
N-benzyl-N,6-dimethyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 27666115
N-[(4-fluorophenyl)methyl]-N,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 30766739
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 29240004
N-(1-aminopropan-2-yl)-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 119584444
6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbohydrazide
CID 167743128
2-[[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-propan-2-ylamino]acetic acid
CID 119198752
6-methyl-4-oxo-N-phenyl-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 43052359
N-(3-hydroxypropyl)-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 78821543

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (CID 55395584) is N-[(4-fluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is Cc1cc(=O)c(C(=O)N(C)Cc2ccc(F)cc2)nn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The InChIKey is ASTVOESYKXDTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O2/c1-13-10-18(29)19(20(30)27(2)12-14-6-8-16(22)9-7-14)26-28(13)17-5-3-4-15(11-17)21(23,24)25/h3-11H,12H2,1-2H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
N-[(4-fluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide has a molecular weight of 419.38 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is sourced from PubChem (CID 55395584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).