N-[4-(4-fluoro-2-methoxyphenyl)pyridazin-3-yl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide

C21H17F4N3O4S — CID 71744792

IUPACN-[4-(4-fluoro-2-methoxyphenyl)pyridazin-3-yl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide
SMILESCOc1cc(F)ccc1-c1ccnnc1N(C)C(=O)c1cc(C(F)(F)F)cc(S(C)(=O)=O)c1
InChIInChI=1S/C21H17F4N3O4S/c1-28(19-17(6-7-26-27-19)16-5-4-14(22)11-18(16)32-2)20(29)12-8-13(21(23,24)25)10-15(9-12)33(3,30)31/h4-11H,1-3H3
InChIKeyNKGDLFHYVYQSSB-UHFFFAOYSA-N
MW483.44 g/mol
LogP3.99
Rot. Bonds5

About N-[4-(4-fluoro-2-methoxyphenyl)pyridazin-3-yl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide

N-[4-(4-fluoro-2-methoxyphenyl)pyridazin-3-yl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide (PubChem CID 71744792) has the molecular formula C21H17F4N3O4S and a molecular weight of 483.44 g/mol. Its IUPAC name is N-[4-(4-fluoro-2-methoxyphenyl)pyridazin-3-yl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(4-fluoro-2-methoxyphenyl)pyridazin-3-yl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide
PubChem CID71744792
Molecular FormulaC21H17F4N3O4S
Molecular Weight483.44 g/mol
Exact Mass483.09
IUPAC NameN-[4-(4-fluoro-2-methoxyphenyl)pyridazin-3-yl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide
SMILESCOc1cc(F)ccc1-c1ccnnc1N(C)C(=O)c1cc(C(F)(F)F)cc(S(C)(=O)=O)c1
InChIInChI=1S/C21H17F4N3O4S/c1-28(19-17(6-7-26-27-19)16-5-4-14(22)11-18(16)32-2)20(29)12-8-13(21(23,24)25)10-15(9-12)33(3,30)31/h4-11H,1-3H3
InChIKeyNKGDLFHYVYQSSB-UHFFFAOYSA-N
XLogP3.99
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.44
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-3-methylsulfonyl-N-[4-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridazin-3-yl]-5-(trifluoromethyl)benzamide
CID 71766374
2-[[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetic acid
CID 70663463
N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-(2-hydroxyethylsulfonyl)-N-methyl-5-(trifluoromethyl)benzamide
CID 70663412
N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-hydroxy-N-methyl-5-(trifluoromethyl)benzamide
CID 70663576
3-[2-(azetidin-1-yl)ethylsulfonyl]-N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-5-(trifluoromethyl)benzamide
CID 70663509
N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyridine-4-carboxamide
CID 70663397
N-methyl-3-methylsulfonyl-N-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]-5-(trifluoromethyl)benzamide
CID 70663174
N-methyl-3-methylsulfonyl-N-[6-methyl-4-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridazin-3-yl]-5-(trifluoromethyl)benzamide
CID 71766375
N-(cyanomethyl)-N-[4-(2-methoxyphenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 88886458
methyl 2-[[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetate
CID 70663184
N-[4-(2-fluoro-6-methoxyphenyl)-3-pyridinyl]-N-(2-methoxyethyl)-3-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 70663563
3-methylsulfonyl-N-(2,2,2-trifluoroethyl)-N-[4-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]-5-(trifluoromethyl)benzamide
CID 86670816

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluoro-2-methoxyphenyl)pyridazin-3-yl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(4-fluoro-2-methoxyphenyl)pyridazin-3-yl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide (CID 71744792) is N-[4-(4-fluoro-2-methoxyphenyl)pyridazin-3-yl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(4-fluoro-2-methoxyphenyl)pyridazin-3-yl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(4-fluoro-2-methoxyphenyl)pyridazin-3-yl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide is COc1cc(F)ccc1-c1ccnnc1N(C)C(=O)c1cc(C(F)(F)F)cc(S(C)(=O)=O)c1.
What is the InChIKey of N-[4-(4-fluoro-2-methoxyphenyl)pyridazin-3-yl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide?
The InChIKey is NKGDLFHYVYQSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O4S/c1-28(19-17(6-7-26-27-19)16-5-4-14(22)11-18(16)32-2)20(29)12-8-13(21(23,24)25)10-15(9-12)33(3,30)31/h4-11H,1-3H3.
What are the key properties of N-[4-(4-fluoro-2-methoxyphenyl)pyridazin-3-yl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide?
N-[4-(4-fluoro-2-methoxyphenyl)pyridazin-3-yl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide has a molecular weight of 483.44 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluoro-2-methoxyphenyl)pyridazin-3-yl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 71744792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).