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

C20H11ClF6N2O5S — CID 122422365

IUPAC4-[5-chloro-6-(2,3,6-trifluorophenoxy)-3-pyridinyl]-5-(difluoromethoxy)-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(OC(F)F)c(-c2cnc(Oc3c(F)ccc(F)c3F)c(Cl)c2)cc1F
InChIInChI=1S/C20H11ClF6N2O5S/c1-35(31,32)29-18(30)10-6-15(33-20(26)27)9(5-14(10)24)8-4-11(21)19(28-7-8)34-17-13(23)3-2-12(22)16(17)25/h2-7,20H,1H3,(H,29,30)
InChIKeyWFKTZLCRSNGSSV-UHFFFAOYSA-N
MW540.83 g/mol
LogP5.04
Rot. Bonds7

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

4-[5-chloro-6-(2,3,6-trifluorophenoxy)-3-pyridinyl]-5-(difluoromethoxy)-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 122422365) has the molecular formula C20H11ClF6N2O5S and a molecular weight of 540.83 g/mol. Its IUPAC name is 4-[5-chloro-6-(2,3,6-trifluorophenoxy)-3-pyridinyl]-5-(difluoromethoxy)-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[5-chloro-6-(2,3,6-trifluorophenoxy)-3-pyridinyl]-5-(difluoromethoxy)-2-fluoro-N-methylsulfonylbenzamide
PubChem CID122422365
Molecular FormulaC20H11ClF6N2O5S
Molecular Weight540.83 g/mol
Exact Mass540.00
IUPAC Name4-[5-chloro-6-(2,3,6-trifluorophenoxy)-3-pyridinyl]-5-(difluoromethoxy)-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(OC(F)F)c(-c2cnc(Oc3c(F)ccc(F)c3F)c(Cl)c2)cc1F
InChIInChI=1S/C20H11ClF6N2O5S/c1-35(31,32)29-18(30)10-6-15(33-20(26)27)9(5-14(10)24)8-4-11(21)19(28-7-8)34-17-13(23)3-2-12(22)16(17)25/h2-7,20H,1H3,(H,29,30)
InChIKeyWFKTZLCRSNGSSV-UHFFFAOYSA-N
XLogP5.04
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.83
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[5-chloro-6-(2,4,6-trichlorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide
CID 122422604
4-[5-chloro-6-(2,3,4-trifluorophenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide
CID 122422434
4-[5-chloro-6-(6-chloro-2-fluoro-3-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide
CID 122422370
4-[5-chloro-6-(2,6-dichloro-4-fluorophenoxy)-3-pyridinyl]-2,5-difluoro-N-methylsulfonylbenzamide
CID 122422581
4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methoxy-N-methylsulfonylbenzamide
CID 91884603
4-[5-chloro-6-[(2R)-1-phenylpropan-2-yl]oxy-3-pyridinyl]-2-fluoro-5-methoxy-N-methylsulfonylbenzamide
CID 122422366
4-[5-chloro-6-(3-chloro-2-methylphenoxy)-3-pyridinyl]-3-(difluoromethoxy)-N-methylsulfonylbenzamide
CID 122422437
4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide
CID 122422461
4-[6-[(1R)-1-(1,3-benzothiazol-2-yl)ethoxy]-5-chloro-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide
CID 122422539
5-chloro-4-[[5-chloro-6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]oxy]-2-fluoro-N-methylsulfonylbenzamide
CID 58042409
4-(3-chlorophenoxy)-2,5-difluoro-N-methylsulfonylbenzamide
CID 66767003
4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-ethylsulfonyl-3-methoxybenzamide
CID 122422550

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-6-(2,3,6-trifluorophenoxy)-3-pyridinyl]-5-(difluoromethoxy)-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-[5-chloro-6-(2,3,6-trifluorophenoxy)-3-pyridinyl]-5-(difluoromethoxy)-2-fluoro-N-methylsulfonylbenzamide (CID 122422365) is 4-[5-chloro-6-(2,3,6-trifluorophenoxy)-3-pyridinyl]-5-(difluoromethoxy)-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[5-chloro-6-(2,3,6-trifluorophenoxy)-3-pyridinyl]-5-(difluoromethoxy)-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[5-chloro-6-(2,3,6-trifluorophenoxy)-3-pyridinyl]-5-(difluoromethoxy)-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(OC(F)F)c(-c2cnc(Oc3c(F)ccc(F)c3F)c(Cl)c2)cc1F.
What is the InChIKey of 4-[5-chloro-6-(2,3,6-trifluorophenoxy)-3-pyridinyl]-5-(difluoromethoxy)-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is WFKTZLCRSNGSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF6N2O5S/c1-35(31,32)29-18(30)10-6-15(33-20(26)27)9(5-14(10)24)8-4-11(21)19(28-7-8)34-17-13(23)3-2-12(22)16(17)25/h2-7,20H,1H3,(H,29,30).
What are the key properties of 4-[5-chloro-6-(2,3,6-trifluorophenoxy)-3-pyridinyl]-5-(difluoromethoxy)-2-fluoro-N-methylsulfonylbenzamide?
4-[5-chloro-6-(2,3,6-trifluorophenoxy)-3-pyridinyl]-5-(difluoromethoxy)-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 540.83 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-6-(2,3,6-trifluorophenoxy)-3-pyridinyl]-5-(difluoromethoxy)-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 122422365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).