4-[3-chloro-4-(trifluoromethoxy)phenoxy]-N-methylsulfonyl-3-(2-propoxy-3-pyridinyl)benzamide

C23H20ClF3N2O6S — CID 71610667

IUPAC4-[3-chloro-4-(trifluoromethoxy)phenoxy]-N-methylsulfonyl-3-(2-propoxy-3-pyridinyl)benzamide
SMILESCCCOc1ncccc1-c1cc(C(=O)NS(C)(=O)=O)ccc1Oc1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C23H20ClF3N2O6S/c1-3-11-33-22-16(5-4-10-28-22)17-12-14(21(30)29-36(2,31)32)6-8-19(17)34-15-7-9-20(18(24)13-15)35-23(25,26)27/h4-10,12-13H,3,11H2,1-2H3,(H,29,30)
InChIKeyAZDUKMVIEOJATG-UHFFFAOYSA-N
MW544.94 g/mol
LogP5.57
Rot. Bonds9

About 4-[3-chloro-4-(trifluoromethoxy)phenoxy]-N-methylsulfonyl-3-(2-propoxy-3-pyridinyl)benzamide

4-[3-chloro-4-(trifluoromethoxy)phenoxy]-N-methylsulfonyl-3-(2-propoxy-3-pyridinyl)benzamide (PubChem CID 71610667) has the molecular formula C23H20ClF3N2O6S and a molecular weight of 544.94 g/mol. Its IUPAC name is 4-[3-chloro-4-(trifluoromethoxy)phenoxy]-N-methylsulfonyl-3-(2-propoxy-3-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[3-chloro-4-(trifluoromethoxy)phenoxy]-N-methylsulfonyl-3-(2-propoxy-3-pyridinyl)benzamide
PubChem CID71610667
Molecular FormulaC23H20ClF3N2O6S
Molecular Weight544.94 g/mol
Exact Mass544.07
IUPAC Name4-[3-chloro-4-(trifluoromethoxy)phenoxy]-N-methylsulfonyl-3-(2-propoxy-3-pyridinyl)benzamide
SMILESCCCOc1ncccc1-c1cc(C(=O)NS(C)(=O)=O)ccc1Oc1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C23H20ClF3N2O6S/c1-3-11-33-22-16(5-4-10-28-22)17-12-14(21(30)29-36(2,31)32)6-8-19(17)34-15-7-9-20(18(24)13-15)35-23(25,26)27/h4-10,12-13H,3,11H2,1-2H3,(H,29,30)
InChIKeyAZDUKMVIEOJATG-UHFFFAOYSA-N
XLogP5.57
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.94
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluoro-N-methylsulfonyl-5-(2-propoxy-3-pyridinyl)benzamide
CID 71610529
5-(2-ethoxy-3-pyridinyl)-2-fluoro-N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide
CID 71612521
4-[5-chloro-6-[4-chloro-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]-3-methoxy-N-methylsulfonylbenzamide
CID 122422407
4-(4-chloro-3-ethylphenoxy)-N-methylsulfonyl-3-(1H-pyrazol-5-yl)benzamide
CID 66666697
4-chloro-N-[3-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]-3-(trifluoromethoxy)benzamide
CID 58397127
5-chloro-4-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluoro-N-sulfamoylbenzamide
CID 72949786
4-(3-chloro-4-fluorophenoxy)-N-methylsulfonylbenzamide
CID 66767262
3-chloro-4-[(3-fluoro-2-pyridinyl)oxy]benzoic acid
CID 62733254
3-propoxy-4-(trifluoromethoxy)benzoic acid
CID 170682125
5-chloro-2-(3-chlorophenoxy)-N-methylsulfonylbenzamide
CID 146154870
4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-N-methylsulfonylbenzamide
CID 138583955
2-chloro-1-N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-fluoro-4-N-methylsulfonylbenzene-1,4-dicarboxamide
CID 155174188

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(trifluoromethoxy)phenoxy]-N-methylsulfonyl-3-(2-propoxy-3-pyridinyl)benzamide?
The IUPAC name of 4-[3-chloro-4-(trifluoromethoxy)phenoxy]-N-methylsulfonyl-3-(2-propoxy-3-pyridinyl)benzamide (CID 71610667) is 4-[3-chloro-4-(trifluoromethoxy)phenoxy]-N-methylsulfonyl-3-(2-propoxy-3-pyridinyl)benzamide.
What is the SMILES notation for 4-[3-chloro-4-(trifluoromethoxy)phenoxy]-N-methylsulfonyl-3-(2-propoxy-3-pyridinyl)benzamide?
The canonical SMILES for 4-[3-chloro-4-(trifluoromethoxy)phenoxy]-N-methylsulfonyl-3-(2-propoxy-3-pyridinyl)benzamide is CCCOc1ncccc1-c1cc(C(=O)NS(C)(=O)=O)ccc1Oc1ccc(OC(F)(F)F)c(Cl)c1.
What is the InChIKey of 4-[3-chloro-4-(trifluoromethoxy)phenoxy]-N-methylsulfonyl-3-(2-propoxy-3-pyridinyl)benzamide?
The InChIKey is AZDUKMVIEOJATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N2O6S/c1-3-11-33-22-16(5-4-10-28-22)17-12-14(21(30)29-36(2,31)32)6-8-19(17)34-15-7-9-20(18(24)13-15)35-23(25,26)27/h4-10,12-13H,3,11H2,1-2H3,(H,29,30).
What are the key properties of 4-[3-chloro-4-(trifluoromethoxy)phenoxy]-N-methylsulfonyl-3-(2-propoxy-3-pyridinyl)benzamide?
4-[3-chloro-4-(trifluoromethoxy)phenoxy]-N-methylsulfonyl-3-(2-propoxy-3-pyridinyl)benzamide has a molecular weight of 544.94 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(trifluoromethoxy)phenoxy]-N-methylsulfonyl-3-(2-propoxy-3-pyridinyl)benzamide is sourced from PubChem (CID 71610667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).