1-[(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoyl]piperidine-3-carboxamide

C13H20F3N3O2 — CID 154874534

IUPAC1-[(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoyl]piperidine-3-carboxamide
SMILESCN(C/C=C/C(=O)N1CCCC(C(N)=O)C1)CC(F)(F)F
InChIInChI=1S/C13H20F3N3O2/c1-18(9-13(14,15)16)6-3-5-11(20)19-7-2-4-10(8-19)12(17)21/h3,5,10H,2,4,6-9H2,1H3,(H2,17,21)/b5-3+
InChIKeyBOQYNJGGYRUXNV-HWKANZROSA-N
MW307.32 g/mol
LogP0.76
Rot. Bonds5

About 1-[(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoyl]piperidine-3-carboxamide

1-[(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoyl]piperidine-3-carboxamide (PubChem CID 154874534) has the molecular formula C13H20F3N3O2 and a molecular weight of 307.32 g/mol. Its IUPAC name is 1-[(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoyl]piperidine-3-carboxamide
PubChem CID154874534
Molecular FormulaC13H20F3N3O2
Molecular Weight307.32 g/mol
Exact Mass307.15
IUPAC Name1-[(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoyl]piperidine-3-carboxamide
SMILESCN(C/C=C/C(=O)N1CCCC(C(N)=O)C1)CC(F)(F)F
InChIInChI=1S/C13H20F3N3O2/c1-18(9-13(14,15)16)6-3-5-11(20)19-7-2-4-10(8-19)12(17)21/h3,5,10H,2,4,6-9H2,1H3,(H2,17,21)/b5-3+
InChIKeyBOQYNJGGYRUXNV-HWKANZROSA-N
XLogP0.76
TPSA66.64 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 ≤ 50.76
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 1-[(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoyl]piperidine-3-carboxamide?
The IUPAC name of 1-[(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoyl]piperidine-3-carboxamide (CID 154874534) is 1-[(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoyl]piperidine-3-carboxamide is CN(C/C=C/C(=O)N1CCCC(C(N)=O)C1)CC(F)(F)F.
What is the InChIKey of 1-[(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoyl]piperidine-3-carboxamide?
The InChIKey is BOQYNJGGYRUXNV-HWKANZROSA-N. The full InChI is InChI=1S/C13H20F3N3O2/c1-18(9-13(14,15)16)6-3-5-11(20)19-7-2-4-10(8-19)12(17)21/h3,5,10H,2,4,6-9H2,1H3,(H2,17,21)/b5-3+.
What are the key properties of 1-[(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoyl]piperidine-3-carboxamide?
1-[(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoyl]piperidine-3-carboxamide has a molecular weight of 307.32 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enoyl]piperidine-3-carboxamide is sourced from PubChem (CID 154874534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).