ethyl 4-[2-oxo-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-1-yl]piperidine-1-carboxylate

C22H30F3N3O3 — CID 45237869

IUPACethyl 4-[2-oxo-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)CCC2CCNCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H30F3N3O3/c1-2-31-21(30)27-12-9-19(10-13-27)28-18(6-7-20(28)29)8-11-26-15-16-4-3-5-17(14-16)22(23,24)25/h3-5,14,18-19,26H,2,6-13,15H2,1H3
InChIKeyLGLQMXUQLQYDEV-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.80
Rot. Bonds7

About ethyl 4-[2-oxo-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-1-yl]piperidine-1-carboxylate

ethyl 4-[2-oxo-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-1-yl]piperidine-1-carboxylate (PubChem CID 45237869) has the molecular formula C22H30F3N3O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is ethyl 4-[2-oxo-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-oxo-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-1-yl]piperidine-1-carboxylate
PubChem CID45237869
Molecular FormulaC22H30F3N3O3
Molecular Weight441.49 g/mol
Exact Mass441.22
IUPAC Nameethyl 4-[2-oxo-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)CCC2CCNCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H30F3N3O3/c1-2-31-21(30)27-12-9-19(10-13-27)28-18(6-7-20(28)29)8-11-26-15-16-4-3-5-17(14-16)22(23,24)25/h3-5,14,18-19,26H,2,6-13,15H2,1H3
InChIKeyLGLQMXUQLQYDEV-UHFFFAOYSA-N
XLogP3.80
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 4-[2-oxo-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-1-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S)-1-cyclopentyl-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 31074339
ethyl 4-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111330119
(5R)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 26358563
1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 45247590
(5R)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 42342765
(5S)-1-[2-(4-methoxyphenyl)ethyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 26343476
ethyl 4-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329426
1-(2-thiophen-2-ylethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 45227087
ethyl 4-[3-(benzylamino)propyl]piperidine-1-carboxylate
CID 21241620
tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperidine-1-carboxylate
CID 71260737
(5S)-1-[[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 98568341
(5S)-1-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 98568344

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-oxo-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[2-oxo-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-1-yl]piperidine-1-carboxylate (CID 45237869) is ethyl 4-[2-oxo-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-oxo-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-oxo-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2C(=O)CCC2CCNCc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of ethyl 4-[2-oxo-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-1-yl]piperidine-1-carboxylate?
The InChIKey is LGLQMXUQLQYDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N3O3/c1-2-31-21(30)27-12-9-19(10-13-27)28-18(6-7-20(28)29)8-11-26-15-16-4-3-5-17(14-16)22(23,24)25/h3-5,14,18-19,26H,2,6-13,15H2,1H3.
What are the key properties of ethyl 4-[2-oxo-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[2-oxo-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 441.49 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-oxo-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 45237869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).