1-piperazin-1-yl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C12H18F3N3O — CID 114489972

IUPAC1-piperazin-1-yl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESO=C(CN1CC=C(C(F)(F)F)CC1)N1CCNCC1
InChIInChI=1S/C12H18F3N3O/c13-12(14,15)10-1-5-17(6-2-10)9-11(19)18-7-3-16-4-8-18/h1,16H,2-9H2
InChIKeyXCOPSEMUSFHPAZ-UHFFFAOYSA-N
MW277.29 g/mol
LogP0.61
Rot. Bonds2

About 1-piperazin-1-yl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-piperazin-1-yl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 114489972) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is 1-piperazin-1-yl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-piperazin-1-yl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID114489972
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC Name1-piperazin-1-yl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESO=C(CN1CC=C(C(F)(F)F)CC1)N1CCNCC1
InChIInChI=1S/C12H18F3N3O/c13-12(14,15)10-1-5-17(6-2-10)9-11(19)18-7-3-16-4-8-18/h1,16H,2-9H2
InChIKeyXCOPSEMUSFHPAZ-UHFFFAOYSA-N
XLogP0.61
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-piperazin-1-yl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-piperazin-1-yl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 114489972) is 1-piperazin-1-yl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-piperazin-1-yl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-piperazin-1-yl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is O=C(CN1CC=C(C(F)(F)F)CC1)N1CCNCC1.
What is the InChIKey of 1-piperazin-1-yl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is XCOPSEMUSFHPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O/c13-12(14,15)10-1-5-17(6-2-10)9-11(19)18-7-3-16-4-8-18/h1,16H,2-9H2.
What are the key properties of 1-piperazin-1-yl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-piperazin-1-yl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 277.29 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperazin-1-yl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 114489972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).