4-[5-chloro-6-[4-chloro-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]-3-methoxy-N-methylsulfonylbenzamide

C21H15Cl2F3N2O6S — CID 122422407

IUPAC4-[5-chloro-6-[4-chloro-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]-3-methoxy-N-methylsulfonylbenzamide
SMILESCOc1cc(C(=O)NS(C)(=O)=O)ccc1-c1cnc(Oc2ccc(Cl)c(OC(F)(F)F)c2)c(Cl)c1
InChIInChI=1S/C21H15Cl2F3N2O6S/c1-32-17-8-11(19(29)28-35(2,30)31)3-5-14(17)12-7-16(23)20(27-10-12)33-13-4-6-15(22)18(9-13)34-21(24,25)26/h3-10H,1-2H3,(H,28,29)
InChIKeyLNCCOACEYYPSBW-UHFFFAOYSA-N
MW551.33 g/mol
LogP5.44
Rot. Bonds7

About 4-[5-chloro-6-[4-chloro-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]-3-methoxy-N-methylsulfonylbenzamide

4-[5-chloro-6-[4-chloro-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]-3-methoxy-N-methylsulfonylbenzamide (PubChem CID 122422407) has the molecular formula C21H15Cl2F3N2O6S and a molecular weight of 551.33 g/mol. Its IUPAC name is 4-[5-chloro-6-[4-chloro-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]-3-methoxy-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[5-chloro-6-[4-chloro-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]-3-methoxy-N-methylsulfonylbenzamide
PubChem CID122422407
Molecular FormulaC21H15Cl2F3N2O6S
Molecular Weight551.33 g/mol
Exact Mass550.00
IUPAC Name4-[5-chloro-6-[4-chloro-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]-3-methoxy-N-methylsulfonylbenzamide
SMILESCOc1cc(C(=O)NS(C)(=O)=O)ccc1-c1cnc(Oc2ccc(Cl)c(OC(F)(F)F)c2)c(Cl)c1
InChIInChI=1S/C21H15Cl2F3N2O6S/c1-32-17-8-11(19(29)28-35(2,30)31)3-5-14(17)12-7-16(23)20(27-10-12)33-13-4-6-15(22)18(9-13)34-21(24,25)26/h3-10H,1-2H3,(H,28,29)
InChIKeyLNCCOACEYYPSBW-UHFFFAOYSA-N
XLogP5.44
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.33
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-chloro-6-(4-chloro-3-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide
CID 122422515
4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-3-(difluoromethoxy)-N-methylsulfonylbenzamide
CID 122422437
4-(5-chloro-6-cyclobutyloxy-3-pyridinyl)-N-ethylsulfonyl-3-methoxybenzamide
CID 122422546
4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-ethylsulfonyl-3-methoxybenzamide
CID 122422550
4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methoxy-N-methylsulfonylbenzamide
CID 91884603
4-[3-chloro-4-(trifluoromethoxy)phenoxy]-N-methylsulfonyl-3-(2-propoxy-3-pyridinyl)benzamide
CID 71610667
4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide
CID 122422461
3-chloro-2-methoxy-5-[2-(trifluoromethoxy)phenyl]pyridine
CID 134625989
4-[6-(3,5-dichlorophenoxy)-5-methyl-3-pyridinyl]-3-methoxy-N-methylsulfanylbenzamide
CID 144822910
4-chloro-N-[3-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]-3-(trifluoromethoxy)benzamide
CID 58397127
4-[5-chloro-6-(6-chloro-2-fluoro-3-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide
CID 122422370
4-[5-chloro-6-[(2R)-1-phenylpropan-2-yl]oxy-3-pyridinyl]-2-fluoro-5-methoxy-N-methylsulfonylbenzamide
CID 122422366

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-6-[4-chloro-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]-3-methoxy-N-methylsulfonylbenzamide?
The IUPAC name of 4-[5-chloro-6-[4-chloro-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]-3-methoxy-N-methylsulfonylbenzamide (CID 122422407) is 4-[5-chloro-6-[4-chloro-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]-3-methoxy-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[5-chloro-6-[4-chloro-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]-3-methoxy-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[5-chloro-6-[4-chloro-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]-3-methoxy-N-methylsulfonylbenzamide is COc1cc(C(=O)NS(C)(=O)=O)ccc1-c1cnc(Oc2ccc(Cl)c(OC(F)(F)F)c2)c(Cl)c1.
What is the InChIKey of 4-[5-chloro-6-[4-chloro-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]-3-methoxy-N-methylsulfonylbenzamide?
The InChIKey is LNCCOACEYYPSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F3N2O6S/c1-32-17-8-11(19(29)28-35(2,30)31)3-5-14(17)12-7-16(23)20(27-10-12)33-13-4-6-15(22)18(9-13)34-21(24,25)26/h3-10H,1-2H3,(H,28,29).
What are the key properties of 4-[5-chloro-6-[4-chloro-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]-3-methoxy-N-methylsulfonylbenzamide?
4-[5-chloro-6-[4-chloro-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]-3-methoxy-N-methylsulfonylbenzamide has a molecular weight of 551.33 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-6-[4-chloro-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]-3-methoxy-N-methylsulfonylbenzamide is sourced from PubChem (CID 122422407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).