3-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-2-enal

C12H11F3N4O2 — CID 175865559

IUPAC3-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-2-enal
SMILESO=C=C(C=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C12H11F3N4O2/c13-12(14,15)9-5-16-11(17-6-9)19-3-1-18(2-4-19)10(7-20)8-21/h5-7H,1-4H2
InChIKeyBAQGKIOTPWHFMJ-UHFFFAOYSA-N
MW300.24 g/mol
LogP0.53
Rot. Bonds3

About 3-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-2-enal

3-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-2-enal (PubChem CID 175865559) has the molecular formula C12H11F3N4O2 and a molecular weight of 300.24 g/mol. Its IUPAC name is 3-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-2-enal.

Molecular Properties

Compound Name3-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-2-enal
PubChem CID175865559
Molecular FormulaC12H11F3N4O2
Molecular Weight300.24 g/mol
Exact Mass300.08
IUPAC Name3-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-2-enal
SMILESO=C=C(C=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C12H11F3N4O2/c13-12(14,15)9-5-16-11(17-6-9)19-3-1-18(2-4-19)10(7-20)8-21/h5-7H,1-4H2
InChIKeyBAQGKIOTPWHFMJ-UHFFFAOYSA-N
XLogP0.53
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-2-enal?
The IUPAC name of 3-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-2-enal (CID 175865559) is 3-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-2-enal.
What is the SMILES notation for 3-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-2-enal?
The canonical SMILES for 3-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-2-enal is O=C=C(C=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 3-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-2-enal?
The InChIKey is BAQGKIOTPWHFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O2/c13-12(14,15)9-5-16-11(17-6-9)19-3-1-18(2-4-19)10(7-20)8-21/h5-7H,1-4H2.
What are the key properties of 3-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-2-enal?
3-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-2-enal has a molecular weight of 300.24 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-2-enal is sourced from PubChem (CID 175865559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).