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

C14H21F3N2O2 — CID 108932936

IUPAC(E)-4-methyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pent-2-enamide
SMILESCC(C)/C=C/C(=O)NCC1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H21F3N2O2/c1-10(2)3-4-12(20)18-9-11-5-7-19(8-6-11)13(21)14(15,16)17/h3-4,10-11H,5-9H2,1-2H3,(H,18,20)/b4-3+
InChIKeyGWVVHKWAQVIBJV-ONEGZZNKSA-N
MW306.33 g/mol
LogP2.12
Rot. Bonds4

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

(E)-4-methyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pent-2-enamide (PubChem CID 108932936) has the molecular formula C14H21F3N2O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is (E)-4-methyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pent-2-enamide.

Molecular Properties

Compound Name(E)-4-methyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pent-2-enamide
PubChem CID108932936
Molecular FormulaC14H21F3N2O2
Molecular Weight306.33 g/mol
Exact Mass306.16
IUPAC Name(E)-4-methyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pent-2-enamide
SMILESCC(C)/C=C/C(=O)NCC1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H21F3N2O2/c1-10(2)3-4-12(20)18-9-11-5-7-19(8-6-11)13(21)14(15,16)17/h3-4,10-11H,5-9H2,1-2H3,(H,18,20)/b4-3+
InChIKeyGWVVHKWAQVIBJV-ONEGZZNKSA-N
XLogP2.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.12
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)-4-methyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pent-2-enamide?
The IUPAC name of (E)-4-methyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pent-2-enamide (CID 108932936) is (E)-4-methyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pent-2-enamide.
What is the SMILES notation for (E)-4-methyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pent-2-enamide?
The canonical SMILES for (E)-4-methyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pent-2-enamide is CC(C)/C=C/C(=O)NCC1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of (E)-4-methyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pent-2-enamide?
The InChIKey is GWVVHKWAQVIBJV-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H21F3N2O2/c1-10(2)3-4-12(20)18-9-11-5-7-19(8-6-11)13(21)14(15,16)17/h3-4,10-11H,5-9H2,1-2H3,(H,18,20)/b4-3+.
What are the key properties of (E)-4-methyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pent-2-enamide?
(E)-4-methyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pent-2-enamide has a molecular weight of 306.33 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]pent-2-enamide is sourced from PubChem (CID 108932936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).