N-[3-(3-cyanophenyl)-4-(2,2,2-trifluoroethoxy)phenyl]-2-(4-ethylsulfinylphenyl)acetamide

C25H21F3N2O3S — CID 144540058

IUPACN-[3-(3-cyanophenyl)-4-(2,2,2-trifluoroethoxy)phenyl]-2-(4-ethylsulfinylphenyl)acetamide
SMILESCCS(=O)c1ccc(CC(=O)Nc2ccc(OCC(F)(F)F)c(-c3cccc(C#N)c3)c2)cc1
InChIInChI=1S/C25H21F3N2O3S/c1-2-34(32)21-9-6-17(7-10-21)13-24(31)30-20-8-11-23(33-16-25(26,27)28)22(14-20)19-5-3-4-18(12-19)15-29/h3-12,14H,2,13,16H2,1H3,(H,30,31)
InChIKeySHNYCUVTZFCLBY-UHFFFAOYSA-N
MW486.52 g/mol
LogP5.48
Rot. Bonds8

About N-[3-(3-cyanophenyl)-4-(2,2,2-trifluoroethoxy)phenyl]-2-(4-ethylsulfinylphenyl)acetamide

N-[3-(3-cyanophenyl)-4-(2,2,2-trifluoroethoxy)phenyl]-2-(4-ethylsulfinylphenyl)acetamide (PubChem CID 144540058) has the molecular formula C25H21F3N2O3S and a molecular weight of 486.52 g/mol. Its IUPAC name is N-[3-(3-cyanophenyl)-4-(2,2,2-trifluoroethoxy)phenyl]-2-(4-ethylsulfinylphenyl)acetamide.

Molecular Properties

Compound NameN-[3-(3-cyanophenyl)-4-(2,2,2-trifluoroethoxy)phenyl]-2-(4-ethylsulfinylphenyl)acetamide
PubChem CID144540058
Molecular FormulaC25H21F3N2O3S
Molecular Weight486.52 g/mol
Exact Mass486.12
IUPAC NameN-[3-(3-cyanophenyl)-4-(2,2,2-trifluoroethoxy)phenyl]-2-(4-ethylsulfinylphenyl)acetamide
SMILESCCS(=O)c1ccc(CC(=O)Nc2ccc(OCC(F)(F)F)c(-c3cccc(C#N)c3)c2)cc1
InChIInChI=1S/C25H21F3N2O3S/c1-2-34(32)21-9-6-17(7-10-21)13-24(31)30-20-8-11-23(33-16-25(26,27)28)22(14-20)19-5-3-4-18(12-19)15-29/h3-12,14H,2,13,16H2,1H3,(H,30,31)
InChIKeySHNYCUVTZFCLBY-UHFFFAOYSA-N
XLogP5.48
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 54587655
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2,6-dimethylphenoxy)acetamide
CID 55710758
N-(3-cyanophenyl)-2-phenylacetamide
CID 729975
2-(4-bromophenyl)-N-(3-cyanophenyl)acetamide
CID 2124999
2-(4-aminophenyl)-N-(3-cyanophenyl)acetamide
CID 16782050
2-(4-acetamidophenyl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 134010386
N-[3-(3-cyanophenoxy)-4-(3-fluorophenyl)phenyl]-2-[4-(methylsulfamoyl)phenyl]acetamide
CID 72544539
3-[3-(5-ethyl-2-methyl-4-pyridinyl)phenyl]-3-oxo-N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]propanamide
CID 90966027
N-[4-methoxy-3-(4-methoxyphenyl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 8744983
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 55710835
3-cyano-N-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]benzamide
CID 38562779
[2-(3-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 2338285

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-cyanophenyl)-4-(2,2,2-trifluoroethoxy)phenyl]-2-(4-ethylsulfinylphenyl)acetamide?
The IUPAC name of N-[3-(3-cyanophenyl)-4-(2,2,2-trifluoroethoxy)phenyl]-2-(4-ethylsulfinylphenyl)acetamide (CID 144540058) is N-[3-(3-cyanophenyl)-4-(2,2,2-trifluoroethoxy)phenyl]-2-(4-ethylsulfinylphenyl)acetamide.
What is the SMILES notation for N-[3-(3-cyanophenyl)-4-(2,2,2-trifluoroethoxy)phenyl]-2-(4-ethylsulfinylphenyl)acetamide?
The canonical SMILES for N-[3-(3-cyanophenyl)-4-(2,2,2-trifluoroethoxy)phenyl]-2-(4-ethylsulfinylphenyl)acetamide is CCS(=O)c1ccc(CC(=O)Nc2ccc(OCC(F)(F)F)c(-c3cccc(C#N)c3)c2)cc1.
What is the InChIKey of N-[3-(3-cyanophenyl)-4-(2,2,2-trifluoroethoxy)phenyl]-2-(4-ethylsulfinylphenyl)acetamide?
The InChIKey is SHNYCUVTZFCLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O3S/c1-2-34(32)21-9-6-17(7-10-21)13-24(31)30-20-8-11-23(33-16-25(26,27)28)22(14-20)19-5-3-4-18(12-19)15-29/h3-12,14H,2,13,16H2,1H3,(H,30,31).
What are the key properties of N-[3-(3-cyanophenyl)-4-(2,2,2-trifluoroethoxy)phenyl]-2-(4-ethylsulfinylphenyl)acetamide?
N-[3-(3-cyanophenyl)-4-(2,2,2-trifluoroethoxy)phenyl]-2-(4-ethylsulfinylphenyl)acetamide has a molecular weight of 486.52 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-cyanophenyl)-4-(2,2,2-trifluoroethoxy)phenyl]-2-(4-ethylsulfinylphenyl)acetamide is sourced from PubChem (CID 144540058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).