2-[(4-cyanophenyl)methylsulfanyl]-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide

C19H17F3N2O3S — CID 49089556

IUPAC2-[(4-cyanophenyl)methylsulfanyl]-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
SMILESN#Cc1ccc(CSCC(=O)NCC(O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C19H17F3N2O3S/c20-19(21,22)27-16-7-5-15(6-8-16)17(25)10-24-18(26)12-28-11-14-3-1-13(9-23)2-4-14/h1-8,17,25H,10-12H2,(H,24,26)
InChIKeySIBRAAQCZDVCNC-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.54
Rot. Bonds8

About 2-[(4-cyanophenyl)methylsulfanyl]-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide

2-[(4-cyanophenyl)methylsulfanyl]-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide (PubChem CID 49089556) has the molecular formula C19H17F3N2O3S and a molecular weight of 410.42 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylsulfanyl]-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylsulfanyl]-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
PubChem CID49089556
Molecular FormulaC19H17F3N2O3S
Molecular Weight410.42 g/mol
Exact Mass410.09
IUPAC Name2-[(4-cyanophenyl)methylsulfanyl]-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
SMILESN#Cc1ccc(CSCC(=O)NCC(O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C19H17F3N2O3S/c20-19(21,22)27-16-7-5-15(6-8-16)17(25)10-24-18(26)12-28-11-14-3-1-13(9-23)2-4-14/h1-8,17,25H,10-12H2,(H,24,26)
InChIKeySIBRAAQCZDVCNC-UHFFFAOYSA-N
XLogP3.54
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromophenyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 49089872
2-[(4-cyanophenyl)methylsulfanyl]-N-(3-hydroxy-2,2,4-trimethylpentyl)acetamide
CID 109380738
2-[(4-cyanophenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 51168797
2-[(4-cyanophenyl)methylsulfanyl]-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 55919381
2-[(4-cyanophenyl)methylsulfanyl]-N-[[4-(phenylmethoxymethyl)phenyl]methyl]acetamide
CID 55766106
3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide
CID 49090041
2-[(4-cyanophenyl)methylsulfanyl]-N-[(1-hydroxycyclobutyl)methyl]acetamide
CID 111445375
N'-(2-cyanoethyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-N'-phenylbutanediamide
CID 56578033
1-[(2S)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(2S)-1-methoxypropan-2-yl]urea
CID 94744564
N,N-dimethyl-4-[[2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]acetyl]amino]benzamide
CID 32523241
2-[(3-cyanophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 8964627
2-[(4-methylphenyl)methylsulfanyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
CID 103726306

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide?
The IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide (CID 49089556) is 2-[(4-cyanophenyl)methylsulfanyl]-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-[(4-cyanophenyl)methylsulfanyl]-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide?
The canonical SMILES for 2-[(4-cyanophenyl)methylsulfanyl]-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide is N#Cc1ccc(CSCC(=O)NCC(O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)methylsulfanyl]-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide?
The InChIKey is SIBRAAQCZDVCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O3S/c20-19(21,22)27-16-7-5-15(6-8-16)17(25)10-24-18(26)12-28-11-14-3-1-13(9-23)2-4-14/h1-8,17,25H,10-12H2,(H,24,26).
What are the key properties of 2-[(4-cyanophenyl)methylsulfanyl]-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide?
2-[(4-cyanophenyl)methylsulfanyl]-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide has a molecular weight of 410.42 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylsulfanyl]-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide is sourced from PubChem (CID 49089556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).