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

C20H19F3N2O2S — CID 2956338

IUPAC2-[4-(pyrrolidine-1-carbothioyl)phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(COc1ccc(C(=S)N2CCCC2)cc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C20H19F3N2O2S/c21-20(22,23)16-5-1-2-6-17(16)24-18(26)13-27-15-9-7-14(8-10-15)19(28)25-11-3-4-12-25/h1-2,5-10H,3-4,11-13H2,(H,24,26)
InChIKeySRPNOFXKEOVYSX-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.49
Rot. Bonds5

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

2-[4-(pyrrolidine-1-carbothioyl)phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 2956338) 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-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(pyrrolidine-1-carbothioyl)phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID2956338
Molecular FormulaC20H19F3N2O2S
Molecular Weight408.45 g/mol
Exact Mass408.11
IUPAC Name2-[4-(pyrrolidine-1-carbothioyl)phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(COc1ccc(C(=S)N2CCCC2)cc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C20H19F3N2O2S/c21-20(22,23)16-5-1-2-6-17(16)24-18(26)13-27-15-9-7-14(8-10-15)19(28)25-11-3-4-12-25/h1-2,5-10H,3-4,11-13H2,(H,24,26)
InChIKeySRPNOFXKEOVYSX-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(pyrrolidine-1-carbothioyl)phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-(pyrrolidine-1-carbothioyl)phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 2956338) is 2-[4-(pyrrolidine-1-carbothioyl)phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(pyrrolidine-1-carbothioyl)phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(pyrrolidine-1-carbothioyl)phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(COc1ccc(C(=S)N2CCCC2)cc1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[4-(pyrrolidine-1-carbothioyl)phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is SRPNOFXKEOVYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O2S/c21-20(22,23)16-5-1-2-6-17(16)24-18(26)13-27-15-9-7-14(8-10-15)19(28)25-11-3-4-12-25/h1-2,5-10H,3-4,11-13H2,(H,24,26).
What are the key properties of 2-[4-(pyrrolidine-1-carbothioyl)phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[4-(pyrrolidine-1-carbothioyl)phenoxy]-N-[2-(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-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2956338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).