2-[(1S)-cyclopent-2-en-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone

C16H19F3N4O — CID 95337043

IUPAC2-[(1S)-cyclopent-2-en-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESO=C(C[C@H]1C=CCC1)N1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C16H19F3N4O/c17-16(18,19)13-5-6-20-15(21-13)23-9-7-22(8-10-23)14(24)11-12-3-1-2-4-12/h1,3,5-6,12H,2,4,7-11H2/t12-/m0/s1
InChIKeyQIAXKRZTHZRFND-LBPRGKRZSA-N
MW340.35 g/mol
LogP2.50
Rot. Bonds3

About 2-[(1S)-cyclopent-2-en-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone

2-[(1S)-cyclopent-2-en-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 95337043) has the molecular formula C16H19F3N4O and a molecular weight of 340.35 g/mol. Its IUPAC name is 2-[(1S)-cyclopent-2-en-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1S)-cyclopent-2-en-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID95337043
Molecular FormulaC16H19F3N4O
Molecular Weight340.35 g/mol
Exact Mass340.15
IUPAC Name2-[(1S)-cyclopent-2-en-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESO=C(C[C@H]1C=CCC1)N1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C16H19F3N4O/c17-16(18,19)13-5-6-20-15(21-13)23-9-7-22(8-10-23)14(24)11-12-3-1-2-4-12/h1,3,5-6,12H,2,4,7-11H2/t12-/m0/s1
InChIKeyQIAXKRZTHZRFND-LBPRGKRZSA-N
XLogP2.50
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.50
H-Bond Donors ≤ 50
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 2-[(1S)-cyclopent-2-en-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[(1S)-cyclopent-2-en-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 95337043) is 2-[(1S)-cyclopent-2-en-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(1S)-cyclopent-2-en-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(1S)-cyclopent-2-en-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone is O=C(C[C@H]1C=CCC1)N1CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 2-[(1S)-cyclopent-2-en-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is QIAXKRZTHZRFND-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19F3N4O/c17-16(18,19)13-5-6-20-15(21-13)23-9-7-22(8-10-23)14(24)11-12-3-1-2-4-12/h1,3,5-6,12H,2,4,7-11H2/t12-/m0/s1.
What are the key properties of 2-[(1S)-cyclopent-2-en-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
2-[(1S)-cyclopent-2-en-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 340.35 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-cyclopent-2-en-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 95337043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).