ethyl 1-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-4-carboxylate

C17H20ClF3N2O3 — CID 2813141

IUPACethyl 1-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)Nc2ccc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C17H20ClF3N2O3/c1-2-26-16(25)11-5-7-23(8-6-11)10-15(24)22-14-4-3-12(9-13(14)18)17(19,20)21/h3-4,9,11H,2,5-8,10H2,1H3,(H,22,24)
InChIKeyKXGVSMSMQFEGSD-UHFFFAOYSA-N
MW392.81 g/mol
LogP3.57
Rot. Bonds5

About ethyl 1-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-4-carboxylate

ethyl 1-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 2813141) has the molecular formula C17H20ClF3N2O3 and a molecular weight of 392.81 g/mol. Its IUPAC name is ethyl 1-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-4-carboxylate
PubChem CID2813141
Molecular FormulaC17H20ClF3N2O3
Molecular Weight392.81 g/mol
Exact Mass392.11
IUPAC Nameethyl 1-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)Nc2ccc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C17H20ClF3N2O3/c1-2-26-16(25)11-5-7-23(8-6-11)10-15(24)22-14-4-3-12(9-13(14)18)17(19,20)21/h3-4,9,11H,2,5-8,10H2,1H3,(H,22,24)
InChIKeyKXGVSMSMQFEGSD-UHFFFAOYSA-N
XLogP3.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.81
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-Chloro-phenylcarbamoyl)-ethyl]-piperidine-4-carboxylic acid ethyl ester
CID 2901311
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-piperidinoacetamide
CID 2813143
1-[2-[[(2-Chloroanilino)-oxomethyl]amino]-2-methyl-1-oxopropyl]-4-piperidinecarboxylic acid ethyl ester
CID 46947860
1-[2-[[[2-Chloro-4-(trifluoromethyl)anilino]-oxomethyl]amino]-2-methyl-1-oxopropyl]-4-piperidinecarboxylic acid ethyl ester
CID 50898245
Ethyl 1-(6-chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)piperidine-4-carboxylate
CID 2941427
N-(2-chloro-4-methylphenyl)-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetamide
CID 4965172
2-(4-benzylpiperazin-1-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 2813142
Ethyl 1-[3-(2-chloroanilino)-3-oxopropyl]-4-piperidinecarboxylate
CID 740077
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 2813139
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-morpholin-4-ylacetamide
CID 2813140
Ethyl 1-[2-(4-chloroanilino)acetyl]piperidine-4-carboxylate
CID 54810207
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-morpholin-4-ylpropanamide
CID 17448048

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-4-carboxylate (CID 2813141) is ethyl 1-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC(=O)Nc2ccc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of ethyl 1-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is KXGVSMSMQFEGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF3N2O3/c1-2-26-16(25)11-5-7-23(8-6-11)10-15(24)22-14-4-3-12(9-13(14)18)17(19,20)21/h3-4,9,11H,2,5-8,10H2,1H3,(H,22,24).
What are the key properties of ethyl 1-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-4-carboxylate?
ethyl 1-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 392.81 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 2813141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).