ethyl 2-[[2-(2,4-dichlorophenyl)acetyl]-methylamino]-3-[3-(trifluoromethyl)phenyl]propanoate

C21H20Cl2F3NO3 — CID 18964291

IUPACethyl 2-[[2-(2,4-dichlorophenyl)acetyl]-methylamino]-3-[3-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(Cc1cccc(C(F)(F)F)c1)N(C)C(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H20Cl2F3NO3/c1-3-30-20(29)18(10-13-5-4-6-15(9-13)21(24,25)26)27(2)19(28)11-14-7-8-16(22)12-17(14)23/h4-9,12,18H,3,10-11H2,1-2H3
InChIKeySAMWGWKYUXPETB-UHFFFAOYSA-N
MW462.30 g/mol
LogP5.19
Rot. Bonds7

About ethyl 2-[[2-(2,4-dichlorophenyl)acetyl]-methylamino]-3-[3-(trifluoromethyl)phenyl]propanoate

ethyl 2-[[2-(2,4-dichlorophenyl)acetyl]-methylamino]-3-[3-(trifluoromethyl)phenyl]propanoate (PubChem CID 18964291) has the molecular formula C21H20Cl2F3NO3 and a molecular weight of 462.30 g/mol. Its IUPAC name is ethyl 2-[[2-(2,4-dichlorophenyl)acetyl]-methylamino]-3-[3-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[[2-(2,4-dichlorophenyl)acetyl]-methylamino]-3-[3-(trifluoromethyl)phenyl]propanoate
PubChem CID18964291
Molecular FormulaC21H20Cl2F3NO3
Molecular Weight462.30 g/mol
Exact Mass461.08
IUPAC Nameethyl 2-[[2-(2,4-dichlorophenyl)acetyl]-methylamino]-3-[3-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(Cc1cccc(C(F)(F)F)c1)N(C)C(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H20Cl2F3NO3/c1-3-30-20(29)18(10-13-5-4-6-15(9-13)21(24,25)26)27(2)19(28)11-14-7-8-16(22)12-17(14)23/h4-9,12,18H,3,10-11H2,1-2H3
InChIKeySAMWGWKYUXPETB-UHFFFAOYSA-N
XLogP5.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.30
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethanol, 2-(alpha-methyl-m-trifluoromethylphenethylamino)-, p-chlorophenylacetate
CID 52716
Ethyl 3-(2,6-dichlorophenyl)-2-piperidin-1-ylpropanoate
CID 102413327
methyl (2S)-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 76313088
ethyl (2S)-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 76320322
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 1-[2-(4-chlorophenyl)-2-fluoroacetyl]piperidine-2-carboxylate
CID 19908856
Ethyl 1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-2-fluoroacetyl]piperidine-2-carboxylate
CID 19908859
Ethyl 1-[2-[2-chloro-4-(trifluoromethyl)phenyl]-2-fluoroacetyl]piperidine-2-carboxylate
CID 19908869
Ethyl 1-[2-chloro-2-[2-chloro-4-(trifluoromethyl)phenyl]acetyl]piperidine-2-carboxylate
CID 19908873
Ethyl 1-[2-(2-chlorophenyl)-2-fluoroacetyl]piperidine-2-carboxylate
CID 19908880
Ethyl 1-[2-(4-chloro-2-fluorophenyl)acetyl]piperidine-2-carboxylate
CID 53761811

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2,4-dichlorophenyl)acetyl]-methylamino]-3-[3-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 2-[[2-(2,4-dichlorophenyl)acetyl]-methylamino]-3-[3-(trifluoromethyl)phenyl]propanoate (CID 18964291) is ethyl 2-[[2-(2,4-dichlorophenyl)acetyl]-methylamino]-3-[3-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 2-[[2-(2,4-dichlorophenyl)acetyl]-methylamino]-3-[3-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 2-[[2-(2,4-dichlorophenyl)acetyl]-methylamino]-3-[3-(trifluoromethyl)phenyl]propanoate is CCOC(=O)C(Cc1cccc(C(F)(F)F)c1)N(C)C(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 2-[[2-(2,4-dichlorophenyl)acetyl]-methylamino]-3-[3-(trifluoromethyl)phenyl]propanoate?
The InChIKey is SAMWGWKYUXPETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2F3NO3/c1-3-30-20(29)18(10-13-5-4-6-15(9-13)21(24,25)26)27(2)19(28)11-14-7-8-16(22)12-17(14)23/h4-9,12,18H,3,10-11H2,1-2H3.
What are the key properties of ethyl 2-[[2-(2,4-dichlorophenyl)acetyl]-methylamino]-3-[3-(trifluoromethyl)phenyl]propanoate?
ethyl 2-[[2-(2,4-dichlorophenyl)acetyl]-methylamino]-3-[3-(trifluoromethyl)phenyl]propanoate has a molecular weight of 462.30 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2,4-dichlorophenyl)acetyl]-methylamino]-3-[3-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 18964291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).