(2-anilino-2-oxoethyl) 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]piperidine-4-carboxylate

C18H19F3N2O4 — CID 2646109

IUPAC(2-anilino-2-oxoethyl) 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]piperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1)Nc1ccccc1
InChIInChI=1S/C18H19F3N2O4/c19-18(20,21)15(24)8-11-23-9-6-13(7-10-23)17(26)27-12-16(25)22-14-4-2-1-3-5-14/h1-5,8,11,13H,6-7,9-10,12H2,(H,22,25)/b11-8+
InChIKeyMKGMUNWXNMJONZ-DHZHZOJOSA-N
MW384.35 g/mol
LogP2.53
Rot. Bonds6

About (2-anilino-2-oxoethyl) 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]piperidine-4-carboxylate

(2-anilino-2-oxoethyl) 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]piperidine-4-carboxylate (PubChem CID 2646109) has the molecular formula C18H19F3N2O4 and a molecular weight of 384.35 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]piperidine-4-carboxylate
PubChem CID2646109
Molecular FormulaC18H19F3N2O4
Molecular Weight384.35 g/mol
Exact Mass384.13
IUPAC Name(2-anilino-2-oxoethyl) 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]piperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1)Nc1ccccc1
InChIInChI=1S/C18H19F3N2O4/c19-18(20,21)15(24)8-11-23-9-6-13(7-10-23)17(26)27-12-16(25)22-14-4-2-1-3-5-14/h1-5,8,11,13H,6-7,9-10,12H2,(H,22,25)/b11-8+
InChIKeyMKGMUNWXNMJONZ-DHZHZOJOSA-N
XLogP2.53
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]piperidine-4-carboxylate?
The IUPAC name of (2-anilino-2-oxoethyl) 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]piperidine-4-carboxylate (CID 2646109) is (2-anilino-2-oxoethyl) 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]piperidine-4-carboxylate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]piperidine-4-carboxylate?
The canonical SMILES for (2-anilino-2-oxoethyl) 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]piperidine-4-carboxylate is O=C(COC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1)Nc1ccccc1.
What is the InChIKey of (2-anilino-2-oxoethyl) 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]piperidine-4-carboxylate?
The InChIKey is MKGMUNWXNMJONZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H19F3N2O4/c19-18(20,21)15(24)8-11-23-9-6-13(7-10-23)17(26)27-12-16(25)22-14-4-2-1-3-5-14/h1-5,8,11,13H,6-7,9-10,12H2,(H,22,25)/b11-8+.
What are the key properties of (2-anilino-2-oxoethyl) 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]piperidine-4-carboxylate?
(2-anilino-2-oxoethyl) 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]piperidine-4-carboxylate has a molecular weight of 384.35 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]piperidine-4-carboxylate is sourced from PubChem (CID 2646109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).