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

C22H23F3N2O2S — CID 126241226

IUPAC2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCC1CCN(C(=S)c2ccc(OCC(=O)Nc3ccccc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H23F3N2O2S/c1-15-10-12-27(13-11-15)21(30)16-6-8-17(9-7-16)29-14-20(28)26-19-5-3-2-4-18(19)22(23,24)25/h2-9,15H,10-14H2,1H3,(H,26,28)
InChIKeyAAVDMMRLQCVLKI-UHFFFAOYSA-N
MW436.50 g/mol
LogP5.13
Rot. Bonds5

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

2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 126241226) has the molecular formula C22H23F3N2O2S and a molecular weight of 436.50 g/mol. Its IUPAC name is 2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID126241226
Molecular FormulaC22H23F3N2O2S
Molecular Weight436.50 g/mol
Exact Mass436.14
IUPAC Name2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCC1CCN(C(=S)c2ccc(OCC(=O)Nc3ccccc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H23F3N2O2S/c1-15-10-12-27(13-11-15)21(30)16-6-8-17(9-7-16)29-14-20(28)26-19-5-3-2-4-18(19)22(23,24)25/h2-9,15H,10-14H2,1H3,(H,26,28)
InChIKeyAAVDMMRLQCVLKI-UHFFFAOYSA-N
XLogP5.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 55.13
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-(2,3-dimethylphenyl)-2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide
CID 126245955
N-(2,4-dichlorophenyl)-2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide
CID 126236353
2-(4-bromophenoxy)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1068388
N-cyclohexyl-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzamide
CID 1182084
2-(4-tert-butylphenoxy)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1185791
N-(2-methylphenyl)-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzamide
CID 1188045
2-(4-methylphenoxy)-N-[2-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 4939349
2-(4-pyrrolidin-1-ylsulfonylphenoxy)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 45374722
2-(3,5-dimethoxyphenoxy)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 7713877
4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]-N-(2-phenylethyl)benzamide
CID 1182090
2-(4-bromophenoxy)-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 17179624
2-[4-(pyrrolidine-1-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126247714

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 126241226) is 2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide is CC1CCN(C(=S)c2ccc(OCC(=O)Nc3ccccc3C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is AAVDMMRLQCVLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O2S/c1-15-10-12-27(13-11-15)21(30)16-6-8-17(9-7-16)29-14-20(28)26-19-5-3-2-4-18(19)22(23,24)25/h2-9,15H,10-14H2,1H3,(H,26,28).
What are the key properties of 2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 436.50 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 126241226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).