(E)-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pent-2-enamide

C13H19F3N2O2 — CID 108932934

IUPAC(E)-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pent-2-enamide
SMILESCC/C=C/C(=O)NCC1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H19F3N2O2/c1-2-3-4-11(19)17-9-10-5-7-18(8-6-10)12(20)13(14,15)16/h3-4,10H,2,5-9H2,1H3,(H,17,19)/b4-3+
InChIKeyNPGGTGNGMQIIEU-ONEGZZNKSA-N
MW292.30 g/mol
LogP1.87
Rot. Bonds4

About (E)-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pent-2-enamide

(E)-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pent-2-enamide (PubChem CID 108932934) has the molecular formula C13H19F3N2O2 and a molecular weight of 292.30 g/mol. Its IUPAC name is (E)-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pent-2-enamide.

Molecular Properties

Compound Name(E)-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pent-2-enamide
PubChem CID108932934
Molecular FormulaC13H19F3N2O2
Molecular Weight292.30 g/mol
Exact Mass292.14
IUPAC Name(E)-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pent-2-enamide
SMILESCC/C=C/C(=O)NCC1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H19F3N2O2/c1-2-3-4-11(19)17-9-10-5-7-18(8-6-10)12(20)13(14,15)16/h3-4,10H,2,5-9H2,1H3,(H,17,19)/b4-3+
InChIKeyNPGGTGNGMQIIEU-ONEGZZNKSA-N
XLogP1.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pent-2-enamide?
The IUPAC name of (E)-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pent-2-enamide (CID 108932934) is (E)-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pent-2-enamide.
What is the SMILES notation for (E)-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pent-2-enamide?
The canonical SMILES for (E)-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pent-2-enamide is CC/C=C/C(=O)NCC1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of (E)-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pent-2-enamide?
The InChIKey is NPGGTGNGMQIIEU-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H19F3N2O2/c1-2-3-4-11(19)17-9-10-5-7-18(8-6-10)12(20)13(14,15)16/h3-4,10H,2,5-9H2,1H3,(H,17,19)/b4-3+.
What are the key properties of (E)-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pent-2-enamide?
(E)-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pent-2-enamide has a molecular weight of 292.30 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pent-2-enamide is sourced from PubChem (CID 108932934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).