2-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)-3-methoxypropanamide

C25H22Cl2F3NO5S — CID 175873363

IUPAC2-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)-3-methoxypropanamide
SMILESCCS(=O)(=O)c1ccc(C(COC)(C(N)=O)c2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C25H22Cl2F3NO5S/c1-3-37(33,34)17-10-8-15(9-11-17)24(14-35-2,23(31)32)16-12-19(26)22(20(27)13-16)18-6-4-5-7-21(18)36-25(28,29)30/h4-13H,3,14H2,1-2H3,(H2,31,32)
InChIKeyFXLYGKAIIQQPPT-UHFFFAOYSA-N
MW576.42 g/mol
LogP5.77
Rot. Bonds9

About 2-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)-3-methoxypropanamide

2-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)-3-methoxypropanamide (PubChem CID 175873363) has the molecular formula C25H22Cl2F3NO5S and a molecular weight of 576.42 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)-3-methoxypropanamide.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)-3-methoxypropanamide
PubChem CID175873363
Molecular FormulaC25H22Cl2F3NO5S
Molecular Weight576.42 g/mol
Exact Mass575.05
IUPAC Name2-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)-3-methoxypropanamide
SMILESCCS(=O)(=O)c1ccc(C(COC)(C(N)=O)c2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C25H22Cl2F3NO5S/c1-3-37(33,34)17-10-8-15(9-11-17)24(14-35-2,23(31)32)16-12-19(26)22(20(27)13-16)18-6-4-5-7-21(18)36-25(28,29)30/h4-13H,3,14H2,1-2H3,(H2,31,32)
InChIKeyFXLYGKAIIQQPPT-UHFFFAOYSA-N
XLogP5.77
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.42
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-methoxy-2-(4-methylsulfonylphenyl)propanamide
CID 157046219
N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)propanamide
CID 71286023
1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-(5-methylsulfonyl-2-pyridinyl)urea
CID 138584039
1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[(5-methylsulfonyl-2-pyridinyl)methyl]urea
CID 138583956
2-(4-ethylsulfonylphenyl)-N-[6-methoxy-5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide
CID 71289973
2-(4-ethylsulfonylphenyl)-N-[2-fluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
CID 71283853
4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]-N-methylsulfonylbenzamide
CID 138583955
2-(4-ethylsulfonylphenyl)-2-hydroxy-N-[3-methyl-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
CID 144540017
1,2,4-trichloro-3-[2-(trifluoromethoxy)phenyl]benzene
CID 118848876
1-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[[4-(methanesulfonamido)phenyl]methyl]urea
CID 138583938
1-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-[(4-propylsulfonylphenyl)methyl]urea
CID 139409328
N-[3-chloro-5-cyano-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide
CID 71284000

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)-3-methoxypropanamide?
The IUPAC name of 2-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)-3-methoxypropanamide (CID 175873363) is 2-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)-3-methoxypropanamide.
What is the SMILES notation for 2-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)-3-methoxypropanamide?
The canonical SMILES for 2-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)-3-methoxypropanamide is CCS(=O)(=O)c1ccc(C(COC)(C(N)=O)c2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1.
What is the InChIKey of 2-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)-3-methoxypropanamide?
The InChIKey is FXLYGKAIIQQPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2F3NO5S/c1-3-37(33,34)17-10-8-15(9-11-17)24(14-35-2,23(31)32)16-12-19(26)22(20(27)13-16)18-6-4-5-7-21(18)36-25(28,29)30/h4-13H,3,14H2,1-2H3,(H2,31,32).
What are the key properties of 2-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)-3-methoxypropanamide?
2-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)-3-methoxypropanamide has a molecular weight of 576.42 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)-3-methoxypropanamide is sourced from PubChem (CID 175873363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).