(E)-N-(1-methyl-6-oxopiperidin-3-yl)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide

C13H20F3N3O2 — CID 154874522

IUPAC(E)-N-(1-methyl-6-oxopiperidin-3-yl)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide
SMILESCN(C/C=C/C(=O)NC1CCC(=O)N(C)C1)CC(F)(F)F
InChIInChI=1S/C13H20F3N3O2/c1-18(9-13(14,15)16)7-3-4-11(20)17-10-5-6-12(21)19(2)8-10/h3-4,10H,5-9H2,1-2H3,(H,17,20)/b4-3+
InChIKeyMZGMZFRVOACYNY-ONEGZZNKSA-N
MW307.32 g/mol
LogP0.77
Rot. Bonds5

About (E)-N-(1-methyl-6-oxopiperidin-3-yl)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide

(E)-N-(1-methyl-6-oxopiperidin-3-yl)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide (PubChem CID 154874522) has the molecular formula C13H20F3N3O2 and a molecular weight of 307.32 g/mol. Its IUPAC name is (E)-N-(1-methyl-6-oxopiperidin-3-yl)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-methyl-6-oxopiperidin-3-yl)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide
PubChem CID154874522
Molecular FormulaC13H20F3N3O2
Molecular Weight307.32 g/mol
Exact Mass307.15
IUPAC Name(E)-N-(1-methyl-6-oxopiperidin-3-yl)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide
SMILESCN(C/C=C/C(=O)NC1CCC(=O)N(C)C1)CC(F)(F)F
InChIInChI=1S/C13H20F3N3O2/c1-18(9-13(14,15)16)7-3-4-11(20)17-10-5-6-12(21)19(2)8-10/h3-4,10H,5-9H2,1-2H3,(H,17,20)/b4-3+
InChIKeyMZGMZFRVOACYNY-ONEGZZNKSA-N
XLogP0.77
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E)-N-(1-methyl-6-oxopiperidin-3-yl)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide?
The IUPAC name of (E)-N-(1-methyl-6-oxopiperidin-3-yl)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide (CID 154874522) is (E)-N-(1-methyl-6-oxopiperidin-3-yl)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide.
What is the SMILES notation for (E)-N-(1-methyl-6-oxopiperidin-3-yl)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide?
The canonical SMILES for (E)-N-(1-methyl-6-oxopiperidin-3-yl)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide is CN(C/C=C/C(=O)NC1CCC(=O)N(C)C1)CC(F)(F)F.
What is the InChIKey of (E)-N-(1-methyl-6-oxopiperidin-3-yl)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide?
The InChIKey is MZGMZFRVOACYNY-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H20F3N3O2/c1-18(9-13(14,15)16)7-3-4-11(20)17-10-5-6-12(21)19(2)8-10/h3-4,10H,5-9H2,1-2H3,(H,17,20)/b4-3+.
What are the key properties of (E)-N-(1-methyl-6-oxopiperidin-3-yl)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide?
(E)-N-(1-methyl-6-oxopiperidin-3-yl)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide has a molecular weight of 307.32 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-methyl-6-oxopiperidin-3-yl)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide is sourced from PubChem (CID 154874522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).