2-[4-(pyrrolidine-1-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide

C20H19F3N2O2S — CID 126247714

IUPAC2-[4-(pyrrolidine-1-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(COc1ccc(C(=S)N2CCCC2)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N2O2S/c21-20(22,23)15-4-3-5-16(12-15)24-18(26)13-27-17-8-6-14(7-9-17)19(28)25-10-1-2-11-25/h3-9,12H,1-2,10-11,13H2,(H,24,26)
InChIKeyYCJVEBYYYCPEBZ-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.49
Rot. Bonds5

About 2-[4-(pyrrolidine-1-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[4-(pyrrolidine-1-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 126247714) has the molecular formula C20H19F3N2O2S and a molecular weight of 408.45 g/mol. Its IUPAC name is 2-[4-(pyrrolidine-1-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(pyrrolidine-1-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID126247714
Molecular FormulaC20H19F3N2O2S
Molecular Weight408.45 g/mol
Exact Mass408.11
IUPAC Name2-[4-(pyrrolidine-1-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(COc1ccc(C(=S)N2CCCC2)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N2O2S/c21-20(22,23)15-4-3-5-16(12-15)24-18(26)13-27-17-8-6-14(7-9-17)19(28)25-10-1-2-11-25/h3-9,12H,1-2,10-11,13H2,(H,24,26)
InChIKeyYCJVEBYYYCPEBZ-UHFFFAOYSA-N
XLogP4.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylphenyl)-2-[4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide
CID 126234591
2-(4-bromophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1177163
N-[4-(piperidine-1-carbonyl)phenyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100758551
N-(4-fluorophenyl)-2-[4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide
CID 2204732
N-cyclohexyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzamide
CID 2194102
4-[[2-(4-bromophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28639192
N-[2-(cyclohexanecarbonylamino)ethyl]-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzamide
CID 55805957
N-(3,4-dichlorophenyl)-2-[4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 126227959
N-(3-methylphenyl)-2-[4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide
CID 126245971
N-ethyl-2-[4-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoyl]piperazin-1-yl]acetamide
CID 55567073
3-[[2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 27446063
N-(2,5-dimethoxyphenyl)-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzamide
CID 55345310

Frequently Asked Questions

What is the IUPAC name of 2-[4-(pyrrolidine-1-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-(pyrrolidine-1-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 126247714) is 2-[4-(pyrrolidine-1-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(pyrrolidine-1-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(pyrrolidine-1-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(COc1ccc(C(=S)N2CCCC2)cc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-(pyrrolidine-1-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is YCJVEBYYYCPEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O2S/c21-20(22,23)15-4-3-5-16(12-15)24-18(26)13-27-17-8-6-14(7-9-17)19(28)25-10-1-2-11-25/h3-9,12H,1-2,10-11,13H2,(H,24,26).
What are the key properties of 2-[4-(pyrrolidine-1-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[4-(pyrrolidine-1-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 408.45 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(pyrrolidine-1-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 126247714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).