ethyl 1-[2-[4-methyl-3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxylate

C18H23F3N2O3 — CID 55477689

IUPACethyl 1-[2-[4-methyl-3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CNc2ccc(C)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H23F3N2O3/c1-3-26-17(25)13-6-8-23(9-7-13)16(24)11-22-14-5-4-12(2)15(10-14)18(19,20)21/h4-5,10,13,22H,3,6-9,11H2,1-2H3
InChIKeyXJUJCOZTTRHQTF-UHFFFAOYSA-N
MW372.39 g/mol
LogP3.23
Rot. Bonds5

About ethyl 1-[2-[4-methyl-3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[4-methyl-3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxylate (PubChem CID 55477689) has the molecular formula C18H23F3N2O3 and a molecular weight of 372.39 g/mol. Its IUPAC name is ethyl 1-[2-[4-methyl-3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-methyl-3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxylate
PubChem CID55477689
Molecular FormulaC18H23F3N2O3
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC Nameethyl 1-[2-[4-methyl-3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CNc2ccc(C)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H23F3N2O3/c1-3-26-17(25)13-6-8-23(9-7-13)16(24)11-22-14-5-4-12(2)15(10-14)18(19,20)21/h4-5,10,13,22H,3,6-9,11H2,1-2H3
InChIKeyXJUJCOZTTRHQTF-UHFFFAOYSA-N
XLogP3.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-methyl-3-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylethanone
CID 60703975
ethyl 1-[2-(2,5-dimethylanilino)acetyl]piperidine-4-carboxylate
CID 54812742
ethyl 1-[2-(3-propan-2-yloxyanilino)acetyl]piperidine-4-carboxylate
CID 54830182
ethyl 1-[2-[4-(2-phenoxyethoxy)anilino]acetyl]piperidine-4-carboxylate
CID 54822989
ethyl 1-[2-(tert-butylamino)acetyl]piperidine-4-carboxylate
CID 47010749
ethyl 1-[2-[3-(morpholine-4-carbonyl)anilino]acetyl]piperidine-4-carboxylate
CID 54836624
ethyl 1-[2-(methylamino)acetyl]piperidine-4-carboxylate
CID 43086020
ethyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91730821
ethyl 1-(trifluoromethylcarbamoyl)piperidine-4-carboxylate
CID 108865828
N-butan-2-yl-2-[4-methyl-3-(trifluoromethyl)anilino]acetamide
CID 60721340
ethyl 1-[2-[(4-fluorobenzoyl)amino]acetyl]piperidine-4-carboxylate
CID 27555474
ethyl 1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidine-4-carboxylate
CID 2727981

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-methyl-3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[4-methyl-3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxylate (CID 55477689) is ethyl 1-[2-[4-methyl-3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-methyl-3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-methyl-3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CNc2ccc(C)c(C(F)(F)F)c2)CC1.
What is the InChIKey of ethyl 1-[2-[4-methyl-3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxylate?
The InChIKey is XJUJCOZTTRHQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O3/c1-3-26-17(25)13-6-8-23(9-7-13)16(24)11-22-14-5-4-12(2)15(10-14)18(19,20)21/h4-5,10,13,22H,3,6-9,11H2,1-2H3.
What are the key properties of ethyl 1-[2-[4-methyl-3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[4-methyl-3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxylate has a molecular weight of 372.39 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-methyl-3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 55477689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).