(E)-1-[4-(dimethylamino)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]prop-2-en-1-one

C15H21F3N4O — CID 71766987

IUPAC(E)-1-[4-(dimethylamino)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]prop-2-en-1-one
SMILESCN(C)C1CCN(C(=O)/C=C/c2nccn2CC(F)(F)F)CC1
InChIInChI=1S/C15H21F3N4O/c1-20(2)12-5-8-21(9-6-12)14(23)4-3-13-19-7-10-22(13)11-15(16,17)18/h3-4,7,10,12H,5-6,8-9,11H2,1-2H3/b4-3+
InChIKeyNGDCNIDBLBAJGG-ONEGZZNKSA-N
MW330.35 g/mol
LogP2.01
Rot. Bonds4

About (E)-1-[4-(dimethylamino)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]prop-2-en-1-one

(E)-1-[4-(dimethylamino)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]prop-2-en-1-one (PubChem CID 71766987) has the molecular formula C15H21F3N4O and a molecular weight of 330.35 g/mol. Its IUPAC name is (E)-1-[4-(dimethylamino)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(dimethylamino)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]prop-2-en-1-one
PubChem CID71766987
Molecular FormulaC15H21F3N4O
Molecular Weight330.35 g/mol
Exact Mass330.17
IUPAC Name(E)-1-[4-(dimethylamino)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]prop-2-en-1-one
SMILESCN(C)C1CCN(C(=O)/C=C/c2nccn2CC(F)(F)F)CC1
InChIInChI=1S/C15H21F3N4O/c1-20(2)12-5-8-21(9-6-12)14(23)4-3-13-19-7-10-22(13)11-15(16,17)18/h3-4,7,10,12H,5-6,8-9,11H2,1-2H3/b4-3+
InChIKeyNGDCNIDBLBAJGG-ONEGZZNKSA-N
XLogP2.01
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-1-[4-(dimethylamino)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(dimethylamino)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]prop-2-en-1-one (CID 71766987) is (E)-1-[4-(dimethylamino)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(dimethylamino)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(dimethylamino)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]prop-2-en-1-one is CN(C)C1CCN(C(=O)/C=C/c2nccn2CC(F)(F)F)CC1.
What is the InChIKey of (E)-1-[4-(dimethylamino)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]prop-2-en-1-one?
The InChIKey is NGDCNIDBLBAJGG-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H21F3N4O/c1-20(2)12-5-8-21(9-6-12)14(23)4-3-13-19-7-10-22(13)11-15(16,17)18/h3-4,7,10,12H,5-6,8-9,11H2,1-2H3/b4-3+.
What are the key properties of (E)-1-[4-(dimethylamino)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]prop-2-en-1-one?
(E)-1-[4-(dimethylamino)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]prop-2-en-1-one has a molecular weight of 330.35 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(dimethylamino)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]prop-2-en-1-one is sourced from PubChem (CID 71766987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).