[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

C20H18F3N3O4 — CID 4856655

IUPAC[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1CC(F)(F)F
InChIInChI=1S/C20H18F3N3O4/c1-12-9-16(13(2)26(12)11-20(21,22)23)17(27)10-30-19(29)14-3-5-15(6-4-14)25-18(28)7-8-24/h3-6,9H,7,10-11H2,1-2H3,(H,25,28)
InChIKeyOERVBMQEYLKWRK-UHFFFAOYSA-N
MW421.38 g/mol
LogP3.56
Rot. Bonds7

About [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 4856655) has the molecular formula C20H18F3N3O4 and a molecular weight of 421.38 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID4856655
Molecular FormulaC20H18F3N3O4
Molecular Weight421.38 g/mol
Exact Mass421.12
IUPAC Name[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1CC(F)(F)F
InChIInChI=1S/C20H18F3N3O4/c1-12-9-16(13(2)26(12)11-20(21,22)23)17(27)10-30-19(29)14-3-5-15(6-4-14)25-18(28)7-8-24/h3-6,9H,7,10-11H2,1-2H3,(H,25,28)
InChIKeyOERVBMQEYLKWRK-UHFFFAOYSA-N
XLogP3.56
TPSA101.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (CID 4856655) is [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is Cc1cc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1CC(F)(F)F.
What is the InChIKey of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is OERVBMQEYLKWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4/c1-12-9-16(13(2)26(12)11-20(21,22)23)17(27)10-30-19(29)14-3-5-15(6-4-14)25-18(28)7-8-24/h3-6,9H,7,10-11H2,1-2H3,(H,25,28).
What are the key properties of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 421.38 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 4856655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).