ethyl 2-[N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]-3-(trifluoromethyl)anilino]acetate

C21H20F3N3O4 — CID 2817099

IUPACethyl 2-[N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]-3-(trifluoromethyl)anilino]acetate
SMILESCCOC(=O)CN(C(=O)COc1nc(C)cc(C)c1C#N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F3N3O4/c1-4-30-19(29)11-27(16-7-5-6-15(9-16)21(22,23)24)18(28)12-31-20-17(10-25)13(2)8-14(3)26-20/h5-9H,4,11-12H2,1-3H3
InChIKeyBCVHUVNMJRSCCK-UHFFFAOYSA-N
MW435.40 g/mol
LogP3.56
Rot. Bonds7

About ethyl 2-[N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]-3-(trifluoromethyl)anilino]acetate

ethyl 2-[N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]-3-(trifluoromethyl)anilino]acetate (PubChem CID 2817099) has the molecular formula C21H20F3N3O4 and a molecular weight of 435.40 g/mol. Its IUPAC name is ethyl 2-[N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]-3-(trifluoromethyl)anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]-3-(trifluoromethyl)anilino]acetate
PubChem CID2817099
Molecular FormulaC21H20F3N3O4
Molecular Weight435.40 g/mol
Exact Mass435.14
IUPAC Nameethyl 2-[N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]-3-(trifluoromethyl)anilino]acetate
SMILESCCOC(=O)CN(C(=O)COc1nc(C)cc(C)c1C#N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F3N3O4/c1-4-30-19(29)11-27(16-7-5-6-15(9-16)21(22,23)24)18(28)12-31-20-17(10-25)13(2)8-14(3)26-20/h5-9H,4,11-12H2,1-3H3
InChIKeyBCVHUVNMJRSCCK-UHFFFAOYSA-N
XLogP3.56
TPSA92.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]-3-(trifluoromethyl)anilino]acetate with MolForge

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Related Compounds

ethyl N-ethyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 66804011
ethyl 2-[2-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]anilino]acetate
CID 22302260
2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]acetamide
CID 1229880
(2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-3-hydroxypropanamide
CID 91333584
(2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-(carbamoylamino)pentanamide
CID 91562176
N-(4-amino-5-cyano-6-ethoxy-2-pyridinyl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 11653462
N-(2-cyanoethyl)-2-(2,4-dibromophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2485620
ethyl 2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate
CID 50893211
ethyl N-carbamoyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 3054397
ethyl 4-[4-cyano-3-hydroxy-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-4-oxobutanoate
CID 162742976
ethyl 2-[2-cyano-4-(trifluoromethyl)phenoxy]acetate
CID 59825201
3-[N-(2-methoxyacetyl)-3-(trifluoromethyl)anilino]propanoic acid
CID 82321756

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]-3-(trifluoromethyl)anilino]acetate?
The IUPAC name of ethyl 2-[N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]-3-(trifluoromethyl)anilino]acetate (CID 2817099) is ethyl 2-[N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]-3-(trifluoromethyl)anilino]acetate.
What is the SMILES notation for ethyl 2-[N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]-3-(trifluoromethyl)anilino]acetate?
The canonical SMILES for ethyl 2-[N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]-3-(trifluoromethyl)anilino]acetate is CCOC(=O)CN(C(=O)COc1nc(C)cc(C)c1C#N)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]-3-(trifluoromethyl)anilino]acetate?
The InChIKey is BCVHUVNMJRSCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4/c1-4-30-19(29)11-27(16-7-5-6-15(9-16)21(22,23)24)18(28)12-31-20-17(10-25)13(2)8-14(3)26-20/h5-9H,4,11-12H2,1-3H3.
What are the key properties of ethyl 2-[N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]-3-(trifluoromethyl)anilino]acetate?
ethyl 2-[N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]-3-(trifluoromethyl)anilino]acetate has a molecular weight of 435.40 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[N-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]acetyl]-3-(trifluoromethyl)anilino]acetate is sourced from PubChem (CID 2817099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).