4-[5-chloro-6-(2,3,4-trifluorophenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide

C20H13ClF4N2O4S — CID 122422434

IUPAC4-[5-chloro-6-(2,3,4-trifluorophenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide
SMILESCc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1cnc(Oc2ccc(F)c(F)c2F)c(Cl)c1
InChIInChI=1S/C20H13ClF4N2O4S/c1-9-5-12(19(28)27-32(2,29)30)15(23)7-11(9)10-6-13(21)20(26-8-10)31-16-4-3-14(22)17(24)18(16)25/h3-8H,1-2H3,(H,27,28)
InChIKeyAGEGKXCNHHAHLC-UHFFFAOYSA-N
MW488.85 g/mol
LogP4.75
Rot. Bonds5

About 4-[5-chloro-6-(2,3,4-trifluorophenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide

4-[5-chloro-6-(2,3,4-trifluorophenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide (PubChem CID 122422434) has the molecular formula C20H13ClF4N2O4S and a molecular weight of 488.85 g/mol. Its IUPAC name is 4-[5-chloro-6-(2,3,4-trifluorophenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[5-chloro-6-(2,3,4-trifluorophenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide
PubChem CID122422434
Molecular FormulaC20H13ClF4N2O4S
Molecular Weight488.85 g/mol
Exact Mass488.02
IUPAC Name4-[5-chloro-6-(2,3,4-trifluorophenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide
SMILESCc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1cnc(Oc2ccc(F)c(F)c2F)c(Cl)c1
InChIInChI=1S/C20H13ClF4N2O4S/c1-9-5-12(19(28)27-32(2,29)30)15(23)7-11(9)10-6-13(21)20(26-8-10)31-16-4-3-14(22)17(24)18(16)25/h3-8H,1-2H3,(H,27,28)
InChIKeyAGEGKXCNHHAHLC-UHFFFAOYSA-N
XLogP4.75
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.85
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[5-chloro-6-(6-chloro-2-fluoro-3-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide
CID 122422370
4-[5-chloro-6-(2,3,6-trifluorophenoxy)-3-pyridinyl]-5-(difluoromethoxy)-2-fluoro-N-methylsulfonylbenzamide
CID 122422365
4-[5-chloro-6-(2,4,6-trichlorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide
CID 122422604
4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methoxy-N-methylsulfonylbenzamide
CID 91884603
4-[5-chloro-6-(2,6-dichloro-4-fluorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide
CID 122422581
4-[6-[(1R)-1-(1,3-benzothiazol-2-yl)ethoxy]-5-chloro-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide
CID 122422539
4-[5-chloro-6-[(2R)-1-phenylpropan-2-yl]oxy-3-pyridinyl]-2-fluoro-5-methoxy-N-methylsulfonylbenzamide
CID 122422366
4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide
CID 122422461
4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-3-(difluoromethoxy)-N-methylsulfonylbenzamide
CID 122422437
5-chloro-4-[[5-chloro-6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]oxy]-2-fluoro-N-methylsulfonylbenzamide
CID 58042409
4-[5-chloro-6-(4-chloro-3-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide
CID 122422515
4-(3-chlorophenoxy)-2,5-difluoro-N-methylsulfonylbenzamide
CID 66767003

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-6-(2,3,4-trifluorophenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide?
The IUPAC name of 4-[5-chloro-6-(2,3,4-trifluorophenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide (CID 122422434) is 4-[5-chloro-6-(2,3,4-trifluorophenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[5-chloro-6-(2,3,4-trifluorophenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[5-chloro-6-(2,3,4-trifluorophenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide is Cc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1cnc(Oc2ccc(F)c(F)c2F)c(Cl)c1.
What is the InChIKey of 4-[5-chloro-6-(2,3,4-trifluorophenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide?
The InChIKey is AGEGKXCNHHAHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF4N2O4S/c1-9-5-12(19(28)27-32(2,29)30)15(23)7-11(9)10-6-13(21)20(26-8-10)31-16-4-3-14(22)17(24)18(16)25/h3-8H,1-2H3,(H,27,28).
What are the key properties of 4-[5-chloro-6-(2,3,4-trifluorophenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide?
4-[5-chloro-6-(2,3,4-trifluorophenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide has a molecular weight of 488.85 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-6-(2,3,4-trifluorophenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide is sourced from PubChem (CID 122422434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).