ethyl 1-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate

C17H20ClF3N2O3 — CID 16554734

IUPACethyl 1-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C1
InChIInChI=1S/C17H20ClF3N2O3/c1-2-26-16(25)11-4-3-7-23(9-11)10-15(24)22-12-5-6-14(18)13(8-12)17(19,20)21/h5-6,8,11H,2-4,7,9-10H2,1H3,(H,22,24)
InChIKeyFAPTZPOJNQIREI-UHFFFAOYSA-N
MW392.81 g/mol
LogP3.57
Rot. Bonds5

About ethyl 1-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate

ethyl 1-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate (PubChem CID 16554734) has the molecular formula C17H20ClF3N2O3 and a molecular weight of 392.81 g/mol. Its IUPAC name is ethyl 1-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate
PubChem CID16554734
Molecular FormulaC17H20ClF3N2O3
Molecular Weight392.81 g/mol
Exact Mass392.11
IUPAC Nameethyl 1-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C1
InChIInChI=1S/C17H20ClF3N2O3/c1-2-26-16(25)11-4-3-7-23(9-11)10-15(24)22-12-5-6-14(18)13(8-12)17(19,20)21/h5-6,8,11H,2-4,7,9-10H2,1H3,(H,22,24)
InChIKeyFAPTZPOJNQIREI-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

ethyl 1-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]piperidine-3-carboxylate
CID 4525369
ethyl (3R)-1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate
CID 8532524
ethyl (3S)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8014435
ethyl 1-[2-(2-chloroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 51170832
ethyl (3S)-1-[2-(4-acetylanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533005
ethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 46801115
ethyl 1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 16554662
ethyl (3R)-1-[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate
CID 8561215
ethyl (3R)-1-[2-(3-methylsulfonylanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8561487
ethyl (3R)-1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8532743
ethyl (3R)-1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 740099
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyrrolidin-1-ylpropanamide
CID 110688243

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate (CID 16554734) is ethyl 1-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C1.
What is the InChIKey of ethyl 1-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate?
The InChIKey is FAPTZPOJNQIREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF3N2O3/c1-2-26-16(25)11-4-3-7-23(9-11)10-15(24)22-12-5-6-14(18)13(8-12)17(19,20)21/h5-6,8,11H,2-4,7,9-10H2,1H3,(H,22,24).
What are the key properties of ethyl 1-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate?
ethyl 1-[2-[4-chloro-3-(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 1-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate is sourced from PubChem (CID 16554734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).