ethyl 2-(4-chlorophenyl)-2-[[2-(2,6-dichlorophenyl)-3,3,3-trifluoropropanoyl]-methylamino]acetate

C20H17Cl3F3NO3 — CID 139605173

IUPACethyl 2-(4-chlorophenyl)-2-[[2-(2,6-dichlorophenyl)-3,3,3-trifluoropropanoyl]-methylamino]acetate
SMILESCCOC(=O)C(c1ccc(Cl)cc1)N(C)C(=O)C(c1c(Cl)cccc1Cl)C(F)(F)F
InChIInChI=1S/C20H17Cl3F3NO3/c1-3-30-19(29)17(11-7-9-12(21)10-8-11)27(2)18(28)16(20(24,25)26)15-13(22)5-4-6-14(15)23/h4-10,16-17H,3H2,1-2H3
InChIKeyJGOYKHZLBYUSFR-UHFFFAOYSA-N
MW482.71 g/mol
LogP6.06
Rot. Bonds6

About ethyl 2-(4-chlorophenyl)-2-[[2-(2,6-dichlorophenyl)-3,3,3-trifluoropropanoyl]-methylamino]acetate

ethyl 2-(4-chlorophenyl)-2-[[2-(2,6-dichlorophenyl)-3,3,3-trifluoropropanoyl]-methylamino]acetate (PubChem CID 139605173) has the molecular formula C20H17Cl3F3NO3 and a molecular weight of 482.71 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)-2-[[2-(2,6-dichlorophenyl)-3,3,3-trifluoropropanoyl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)-2-[[2-(2,6-dichlorophenyl)-3,3,3-trifluoropropanoyl]-methylamino]acetate
PubChem CID139605173
Molecular FormulaC20H17Cl3F3NO3
Molecular Weight482.71 g/mol
Exact Mass481.02
IUPAC Nameethyl 2-(4-chlorophenyl)-2-[[2-(2,6-dichlorophenyl)-3,3,3-trifluoropropanoyl]-methylamino]acetate
SMILESCCOC(=O)C(c1ccc(Cl)cc1)N(C)C(=O)C(c1c(Cl)cccc1Cl)C(F)(F)F
InChIInChI=1S/C20H17Cl3F3NO3/c1-3-30-19(29)17(11-7-9-12(21)10-8-11)27(2)18(28)16(20(24,25)26)15-13(22)5-4-6-14(15)23/h4-10,16-17H,3H2,1-2H3
InChIKeyJGOYKHZLBYUSFR-UHFFFAOYSA-N
XLogP6.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-(4-chlorophenyl)-2-[[2-(2,6-dichlorophenyl)-3,3,3-trifluoropropanoyl]-methylamino]acetate with MolForge

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Related Compounds

(S)-Ethyl 2-((2S,3R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl)butanoate
CID 60154117
[2-[Benzyl(methyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 2356232
ethyl (2R)-2-[(2S,3R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl]butanoate
CID 60154118
ethyl (2S)-2-[(2S,3R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl]pentanoate
CID 60154119
4-[(2-Chlorophenyl)methyl]-3-(4-fluorophenyl)morpholine-2,5-dione
CID 3615802
2-(2,4-Dichlorophenyl)-2-(morpholin-4-yl)acetic acid hydrochloride
CID 54595831
(4R)-3-[(3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134956973
(4S)-3-[(3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134957330
[2-[Benzyl(methyl)amino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 2371185
Ethyl 2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-3-[3-(trifluoromethyl)phenyl]propanoate
CID 15682162
Ethyl 2-[[2-(2,6-dichlorophenyl)acetyl]-methylamino]-3-[3-(trifluoromethyl)phenyl]propanoate
CID 18964276
Ethyl 2-[[2-(2,4-dichlorophenyl)acetyl]-methylamino]-3-[3-(trifluoromethyl)phenyl]propanoate
CID 18964291

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenyl)-2-[[2-(2,6-dichlorophenyl)-3,3,3-trifluoropropanoyl]-methylamino]acetate?
The IUPAC name of ethyl 2-(4-chlorophenyl)-2-[[2-(2,6-dichlorophenyl)-3,3,3-trifluoropropanoyl]-methylamino]acetate (CID 139605173) is ethyl 2-(4-chlorophenyl)-2-[[2-(2,6-dichlorophenyl)-3,3,3-trifluoropropanoyl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)-2-[[2-(2,6-dichlorophenyl)-3,3,3-trifluoropropanoyl]-methylamino]acetate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)-2-[[2-(2,6-dichlorophenyl)-3,3,3-trifluoropropanoyl]-methylamino]acetate is CCOC(=O)C(c1ccc(Cl)cc1)N(C)C(=O)C(c1c(Cl)cccc1Cl)C(F)(F)F.
What is the InChIKey of ethyl 2-(4-chlorophenyl)-2-[[2-(2,6-dichlorophenyl)-3,3,3-trifluoropropanoyl]-methylamino]acetate?
The InChIKey is JGOYKHZLBYUSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl3F3NO3/c1-3-30-19(29)17(11-7-9-12(21)10-8-11)27(2)18(28)16(20(24,25)26)15-13(22)5-4-6-14(15)23/h4-10,16-17H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-chlorophenyl)-2-[[2-(2,6-dichlorophenyl)-3,3,3-trifluoropropanoyl]-methylamino]acetate?
ethyl 2-(4-chlorophenyl)-2-[[2-(2,6-dichlorophenyl)-3,3,3-trifluoropropanoyl]-methylamino]acetate has a molecular weight of 482.71 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)-2-[[2-(2,6-dichlorophenyl)-3,3,3-trifluoropropanoyl]-methylamino]acetate is sourced from PubChem (CID 139605173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).