[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C20H17ClF3NO3 — CID 7764744

IUPAC[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESC[C@H](NC(=O)COC(=O)/C=C/c1cccc(C(F)(F)F)c1)c1ccccc1Cl
InChIInChI=1S/C20H17ClF3NO3/c1-13(16-7-2-3-8-17(16)21)25-18(26)12-28-19(27)10-9-14-5-4-6-15(11-14)20(22,23)24/h2-11,13H,12H2,1H3,(H,25,26)/b10-9+/t13-/m0/s1
InChIKeyGCNADBUJPNHMHE-LXKVQUBZSA-N
MW411.81 g/mol
LogP4.79
Rot. Bonds6

About [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 7764744) has the molecular formula C20H17ClF3NO3 and a molecular weight of 411.81 g/mol. Its IUPAC name is [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID7764744
Molecular FormulaC20H17ClF3NO3
Molecular Weight411.81 g/mol
Exact Mass411.08
IUPAC Name[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESC[C@H](NC(=O)COC(=O)/C=C/c1cccc(C(F)(F)F)c1)c1ccccc1Cl
InChIInChI=1S/C20H17ClF3NO3/c1-13(16-7-2-3-8-17(16)21)25-18(26)12-28-19(27)10-9-14-5-4-6-15(11-14)20(22,23)24/h2-11,13H,12H2,1H3,(H,25,26)/b10-9+/t13-/m0/s1
InChIKeyGCNADBUJPNHMHE-LXKVQUBZSA-N
XLogP4.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.81
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883367
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2364521
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2364518
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 7764724
[2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 29141588
[2-(ethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2571383
(2,6-dichlorophenyl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 3560338
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7846010
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786184
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786183
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 4046360
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787327

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 7764744) is [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is C[C@H](NC(=O)COC(=O)/C=C/c1cccc(C(F)(F)F)c1)c1ccccc1Cl.
What is the InChIKey of [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is GCNADBUJPNHMHE-LXKVQUBZSA-N. The full InChI is InChI=1S/C20H17ClF3NO3/c1-13(16-7-2-3-8-17(16)21)25-18(26)12-28-19(27)10-9-14-5-4-6-15(11-14)20(22,23)24/h2-11,13H,12H2,1H3,(H,25,26)/b10-9+/t13-/m0/s1.
What are the key properties of [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 411.81 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 7764744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).