N-[(2,4-difluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

C21H16F5N3O2 — CID 38226597

IUPACN-[(2,4-difluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)N(C)Cc2ccc(F)cc2F)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16F5N3O2/c1-12-8-18(30)19(20(31)28(2)11-13-6-7-15(22)10-17(13)23)27-29(12)16-5-3-4-14(9-16)21(24,25)26/h3-10H,11H2,1-2H3
InChIKeyDXENRTGDAYFILI-UHFFFAOYSA-N
MW437.37 g/mol
LogP4.11
Rot. Bonds4

About N-[(2,4-difluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

N-[(2,4-difluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (PubChem CID 38226597) has the molecular formula C21H16F5N3O2 and a molecular weight of 437.37 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
PubChem CID38226597
Molecular FormulaC21H16F5N3O2
Molecular Weight437.37 g/mol
Exact Mass437.12
IUPAC NameN-[(2,4-difluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)N(C)Cc2ccc(F)cc2F)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16F5N3O2/c1-12-8-18(30)19(20(31)28(2)11-13-6-7-15(22)10-17(13)23)27-29(12)16-5-3-4-14(9-16)21(24,25)26/h3-10H,11H2,1-2H3
InChIKeyDXENRTGDAYFILI-UHFFFAOYSA-N
XLogP4.11
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-fluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 55395584
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-(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
N-[3-(2-fluorophenoxy)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 42571902
N-(3-hydroxypropyl)-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 78821543
6-methyl-4-oxo-N-phenyl-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 43052359
N-[[4-(diethylaminomethyl)phenyl]methyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 27333005
N-(2-fluorophenyl)-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 27825520
cyanomethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 7613597

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (CID 38226597) is N-[(2,4-difluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is Cc1cc(=O)c(C(=O)N(C)Cc2ccc(F)cc2F)nn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The InChIKey is DXENRTGDAYFILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5N3O2/c1-12-8-18(30)19(20(31)28(2)11-13-6-7-15(22)10-17(13)23)27-29(12)16-5-3-4-14(9-16)21(24,25)26/h3-10H,11H2,1-2H3.
What are the key properties of N-[(2,4-difluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
N-[(2,4-difluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide has a molecular weight of 437.37 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is sourced from PubChem (CID 38226597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).