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

C17H21ClF3N2O3+ — CID 7194265

IUPACethyl 1-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](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)/p+1
InChIKeyKXGVSMSMQFEGSD-UHFFFAOYSA-O
MW393.81 g/mol
LogP2.16
Rot. Bonds5

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

ethyl 1-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (PubChem CID 7194265) has the molecular formula C17H21ClF3N2O3+ and a molecular weight of 393.81 g/mol. Its IUPAC name is ethyl 1-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
PubChem CID7194265
Molecular FormulaC17H21ClF3N2O3+
Molecular Weight393.81 g/mol
Exact Mass393.12
IUPAC Nameethyl 1-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](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)/p+1
InChIKeyKXGVSMSMQFEGSD-UHFFFAOYSA-O
XLogP2.16
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.81
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethyl 1-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-(2-ethylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931245
ethyl (3S)-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532823
ethyl (3R)-1-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532819
ethyl (3R)-1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]piperidine-3-carboxylate
CID 8532524
ethyl 1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931419
ethyl 1-[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]piperidine-4-carboxylate
CID 8772806
ethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931614
2-amino-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 43707397
ethyl 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931441
ethyl 1-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931329
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-iodoacetamide
CID 166140537
ethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931548

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (CID 7194265) is ethyl 1-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](CC(=O)Nc2ccc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of ethyl 1-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is KXGVSMSMQFEGSD-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of ethyl 1-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 393.81 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 7194265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).