[1-(2-aminoethyl)imidazol-4-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

C12H15F3N4O — CID 107499846

IUPAC[1-(2-aminoethyl)imidazol-4-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESNCCn1cnc(C(=O)N2CC=C(C(F)(F)F)CC2)c1
InChIInChI=1S/C12H15F3N4O/c13-12(14,15)9-1-4-19(5-2-9)11(20)10-7-18(6-3-16)8-17-10/h1,7-8H,2-6,16H2
InChIKeyKTTWFMHJHVCOIH-UHFFFAOYSA-N
MW288.27 g/mol
LogP1.18
Rot. Bonds3

About [1-(2-aminoethyl)imidazol-4-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

[1-(2-aminoethyl)imidazol-4-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 107499846) has the molecular formula C12H15F3N4O and a molecular weight of 288.27 g/mol. Its IUPAC name is [1-(2-aminoethyl)imidazol-4-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2-aminoethyl)imidazol-4-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID107499846
Molecular FormulaC12H15F3N4O
Molecular Weight288.27 g/mol
Exact Mass288.12
IUPAC Name[1-(2-aminoethyl)imidazol-4-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESNCCn1cnc(C(=O)N2CC=C(C(F)(F)F)CC2)c1
InChIInChI=1S/C12H15F3N4O/c13-12(14,15)9-1-4-19(5-2-9)11(20)10-7-18(6-3-16)8-17-10/h1,7-8H,2-6,16H2
InChIKeyKTTWFMHJHVCOIH-UHFFFAOYSA-N
XLogP1.18
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-aminoethyl)imidazol-4-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of [1-(2-aminoethyl)imidazol-4-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 107499846) is [1-(2-aminoethyl)imidazol-4-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for [1-(2-aminoethyl)imidazol-4-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for [1-(2-aminoethyl)imidazol-4-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is NCCn1cnc(C(=O)N2CC=C(C(F)(F)F)CC2)c1.
What is the InChIKey of [1-(2-aminoethyl)imidazol-4-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is KTTWFMHJHVCOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O/c13-12(14,15)9-1-4-19(5-2-9)11(20)10-7-18(6-3-16)8-17-10/h1,7-8H,2-6,16H2.
What are the key properties of [1-(2-aminoethyl)imidazol-4-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
[1-(2-aminoethyl)imidazol-4-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 288.27 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-aminoethyl)imidazol-4-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 107499846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).