N-[3-cyano-4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfanyl]phenyl]-2-(4-hydroxy-3-methylsulfonylphenyl)acetamide

C25H21F3N2O5S2 — CID 175601799

IUPACN-[3-cyano-4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfanyl]phenyl]-2-(4-hydroxy-3-methylsulfonylphenyl)acetamide
SMILESCS(=O)(=O)c1cc(CC(=O)Nc2ccc(SCCc3ccc(OC(F)(F)F)cc3)c(C#N)c2)ccc1O
InChIInChI=1S/C25H21F3N2O5S2/c1-37(33,34)23-12-17(4-8-21(23)31)13-24(32)30-19-5-9-22(18(14-19)15-29)36-11-10-16-2-6-20(7-3-16)35-25(26,27)28/h2-9,12,14,31H,10-11,13H2,1H3,(H,30,32)
InChIKeyKODQIEGBEGVBQX-UHFFFAOYSA-N
MW550.58 g/mol
LogP5.08
Rot. Bonds9

About N-[3-cyano-4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfanyl]phenyl]-2-(4-hydroxy-3-methylsulfonylphenyl)acetamide

N-[3-cyano-4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfanyl]phenyl]-2-(4-hydroxy-3-methylsulfonylphenyl)acetamide (PubChem CID 175601799) has the molecular formula C25H21F3N2O5S2 and a molecular weight of 550.58 g/mol. Its IUPAC name is N-[3-cyano-4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfanyl]phenyl]-2-(4-hydroxy-3-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[3-cyano-4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfanyl]phenyl]-2-(4-hydroxy-3-methylsulfonylphenyl)acetamide
PubChem CID175601799
Molecular FormulaC25H21F3N2O5S2
Molecular Weight550.58 g/mol
Exact Mass550.08
IUPAC NameN-[3-cyano-4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfanyl]phenyl]-2-(4-hydroxy-3-methylsulfonylphenyl)acetamide
SMILESCS(=O)(=O)c1cc(CC(=O)Nc2ccc(SCCc3ccc(OC(F)(F)F)cc3)c(C#N)c2)ccc1O
InChIInChI=1S/C25H21F3N2O5S2/c1-37(33,34)23-12-17(4-8-21(23)31)13-24(32)30-19-5-9-22(18(14-19)15-29)36-11-10-16-2-6-20(7-3-16)35-25(26,27)28/h2-9,12,14,31H,10-11,13H2,1H3,(H,30,32)
InChIKeyKODQIEGBEGVBQX-UHFFFAOYSA-N
XLogP5.08
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.58
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-chloro-4-[1-[2-(trifluoromethoxy)phenyl]ethylsulfanyl]phenyl]-2-(4-hydroxy-3-methylsulfonylphenyl)acetamide
CID 175602036
N-(4-hydroxy-3-methylsulfonylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethoxy]benzamide
CID 175987914
3-fluoro-N-(4-hydroxy-3-methylsulfonylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]benzamide
CID 175601998
1-[4-hydroxy-3-(methanesulfonamido)phenyl]-3-[4-[3-[4-(trifluoromethoxy)phenyl]propylsulfanyl]phenyl]urea
CID 175601959
N-[4-(sulfamoylmethyl)phenyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 60541692
N-(4-methoxyphenyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 46484833
2-naphthalen-2-yl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 18277342
2-methyl-3-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]phenyl]propanoic acid
CID 120540878
2-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2678277
N-[(1R)-1-cyanopropyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 95292371
N-[3-chloro-5-cyano-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide
CID 71284000
N-[3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]phenyl]benzamide
CID 55797164

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfanyl]phenyl]-2-(4-hydroxy-3-methylsulfonylphenyl)acetamide?
The IUPAC name of N-[3-cyano-4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfanyl]phenyl]-2-(4-hydroxy-3-methylsulfonylphenyl)acetamide (CID 175601799) is N-[3-cyano-4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfanyl]phenyl]-2-(4-hydroxy-3-methylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[3-cyano-4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfanyl]phenyl]-2-(4-hydroxy-3-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-[3-cyano-4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfanyl]phenyl]-2-(4-hydroxy-3-methylsulfonylphenyl)acetamide is CS(=O)(=O)c1cc(CC(=O)Nc2ccc(SCCc3ccc(OC(F)(F)F)cc3)c(C#N)c2)ccc1O.
What is the InChIKey of N-[3-cyano-4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfanyl]phenyl]-2-(4-hydroxy-3-methylsulfonylphenyl)acetamide?
The InChIKey is KODQIEGBEGVBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O5S2/c1-37(33,34)23-12-17(4-8-21(23)31)13-24(32)30-19-5-9-22(18(14-19)15-29)36-11-10-16-2-6-20(7-3-16)35-25(26,27)28/h2-9,12,14,31H,10-11,13H2,1H3,(H,30,32).
What are the key properties of N-[3-cyano-4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfanyl]phenyl]-2-(4-hydroxy-3-methylsulfonylphenyl)acetamide?
N-[3-cyano-4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfanyl]phenyl]-2-(4-hydroxy-3-methylsulfonylphenyl)acetamide has a molecular weight of 550.58 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfanyl]phenyl]-2-(4-hydroxy-3-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 175601799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).