ethyl 2-cyano-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enoate

C17H17F3N4O4 — CID 3842226

IUPACethyl 2-cyano-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enoate
SMILESCCOC(=O)C(C#N)=CN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H17F3N4O4/c1-2-28-16(25)12(10-21)11-22-5-7-23(8-6-22)14-4-3-13(17(18,19)20)9-15(14)24(26)27/h3-4,9,11H,2,5-8H2,1H3
InChIKeyFYPSOWLQAQCZSD-UHFFFAOYSA-N
MW398.34 g/mol
LogP2.71
Rot. Bonds5

About ethyl 2-cyano-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enoate

ethyl 2-cyano-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enoate (PubChem CID 3842226) has the molecular formula C17H17F3N4O4 and a molecular weight of 398.34 g/mol. Its IUPAC name is ethyl 2-cyano-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enoate
PubChem CID3842226
Molecular FormulaC17H17F3N4O4
Molecular Weight398.34 g/mol
Exact Mass398.12
IUPAC Nameethyl 2-cyano-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enoate
SMILESCCOC(=O)C(C#N)=CN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H17F3N4O4/c1-2-28-16(25)12(10-21)11-22-5-7-23(8-6-22)14-4-3-13(17(18,19)20)9-15(14)24(26)27/h3-4,9,11H,2,5-8H2,1H3
InChIKeyFYPSOWLQAQCZSD-UHFFFAOYSA-N
XLogP2.71
TPSA99.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enoate (CID 3842226) is ethyl 2-cyano-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enoate is CCOC(=O)C(C#N)=CN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 2-cyano-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enoate?
The InChIKey is FYPSOWLQAQCZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O4/c1-2-28-16(25)12(10-21)11-22-5-7-23(8-6-22)14-4-3-13(17(18,19)20)9-15(14)24(26)27/h3-4,9,11H,2,5-8H2,1H3.
What are the key properties of ethyl 2-cyano-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enoate?
ethyl 2-cyano-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enoate has a molecular weight of 398.34 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enoate is sourced from PubChem (CID 3842226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).