[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate

C17H20F3N3O3 — CID 2484992

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
SMILESCCCn1c(C)cc(/C=C(/C#N)C(=O)OCC(=O)NCC(F)(F)F)c1C
InChIInChI=1S/C17H20F3N3O3/c1-4-5-23-11(2)6-13(12(23)3)7-14(8-21)16(25)26-9-15(24)22-10-17(18,19)20/h6-7H,4-5,9-10H2,1-3H3,(H,22,24)/b14-7-
InChIKeyULBTUWDIRQZFDF-AUWJEWJLSA-N
MW371.36 g/mol
LogP2.64
Rot. Bonds7

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate (PubChem CID 2484992) has the molecular formula C17H20F3N3O3 and a molecular weight of 371.36 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
PubChem CID2484992
Molecular FormulaC17H20F3N3O3
Molecular Weight371.36 g/mol
Exact Mass371.15
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
SMILESCCCn1c(C)cc(/C=C(/C#N)C(=O)OCC(=O)NCC(F)(F)F)c1C
InChIInChI=1S/C17H20F3N3O3/c1-4-5-23-11(2)6-13(12(23)3)7-14(8-21)16(25)26-9-15(24)22-10-17(18,19)20/h6-7H,4-5,9-10H2,1-3H3,(H,22,24)/b14-7-
InChIKeyULBTUWDIRQZFDF-AUWJEWJLSA-N
XLogP2.64
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate (CID 2484992) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate is CCCn1c(C)cc(/C=C(/C#N)C(=O)OCC(=O)NCC(F)(F)F)c1C.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The InChIKey is ULBTUWDIRQZFDF-AUWJEWJLSA-N. The full InChI is InChI=1S/C17H20F3N3O3/c1-4-5-23-11(2)6-13(12(23)3)7-14(8-21)16(25)26-9-15(24)22-10-17(18,19)20/h6-7H,4-5,9-10H2,1-3H3,(H,22,24)/b14-7-.
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate has a molecular weight of 371.36 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 2484992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).