ethyl (3R)-1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate

C17H20ClF3N2O3 — CID 8532524

IUPACethyl (3R)-1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)C1
InChIInChI=1S/C17H20ClF3N2O3/c1-2-26-16(25)11-4-3-7-23(9-11)10-15(24)22-14-8-12(17(19,20)21)5-6-13(14)18/h5-6,8,11H,2-4,7,9-10H2,1H3,(H,22,24)/t11-/m1/s1
InChIKeyUISGXRPYUUMTOU-LLVKDONJSA-N
MW392.81 g/mol
LogP3.57
Rot. Bonds5

About ethyl (3R)-1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate

ethyl (3R)-1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate (PubChem CID 8532524) has the molecular formula C17H20ClF3N2O3 and a molecular weight of 392.81 g/mol. Its IUPAC name is ethyl (3R)-1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate
PubChem CID8532524
Molecular FormulaC17H20ClF3N2O3
Molecular Weight392.81 g/mol
Exact Mass392.11
IUPAC Nameethyl (3R)-1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)C1
InChIInChI=1S/C17H20ClF3N2O3/c1-2-26-16(25)11-4-3-7-23(9-11)10-15(24)22-14-8-12(17(19,20)21)5-6-13(14)18/h5-6,8,11H,2-4,7,9-10H2,1H3,(H,22,24)/t11-/m1/s1
InChIKeyUISGXRPYUUMTOU-LLVKDONJSA-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

ethyl 1-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate
CID 16554734
ethyl 1-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]piperidine-3-carboxylate
CID 4525369
ethyl 1-[2-(2-chloroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 51170832
2-(azepan-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 722242
2-(3-acetamidopiperidin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 171691231
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]acetamide
CID 166602037
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 43924034
ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate
CID 2838402
ethyl 1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 16554662
ethyl 1-[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylate
CID 8772806
ethyl (3S)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8014435
ethyl (3R)-1-[2-(2-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533163

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate (CID 8532524) is ethyl (3R)-1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)C1.
What is the InChIKey of ethyl (3R)-1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate?
The InChIKey is UISGXRPYUUMTOU-LLVKDONJSA-N. The full InChI is InChI=1S/C17H20ClF3N2O3/c1-2-26-16(25)11-4-3-7-23(9-11)10-15(24)22-14-8-12(17(19,20)21)5-6-13(14)18/h5-6,8,11H,2-4,7,9-10H2,1H3,(H,22,24)/t11-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-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 (3R)-1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate is sourced from PubChem (CID 8532524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).