5-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]hexanal

C15H19F3N4O2 — CID 172550683

IUPAC5-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]hexanal
SMILESCC(=O)CCC(C=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C15H19F3N4O2/c1-11(24)2-3-13(10-23)21-4-6-22(7-5-21)14-19-8-12(9-20-14)15(16,17)18/h8-10,13H,2-7H2,1H3
InChIKeyYMFFHQVYTDCMLK-UHFFFAOYSA-N
MW344.34 g/mol
LogP1.55
Rot. Bonds6

About 5-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]hexanal

5-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]hexanal (PubChem CID 172550683) has the molecular formula C15H19F3N4O2 and a molecular weight of 344.34 g/mol. Its IUPAC name is 5-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]hexanal.

Molecular Properties

Compound Name5-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]hexanal
PubChem CID172550683
Molecular FormulaC15H19F3N4O2
Molecular Weight344.34 g/mol
Exact Mass344.15
IUPAC Name5-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]hexanal
SMILESCC(=O)CCC(C=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C15H19F3N4O2/c1-11(24)2-3-13(10-23)21-4-6-22(7-5-21)14-19-8-12(9-20-14)15(16,17)18/h8-10,13H,2-7H2,1H3
InChIKeyYMFFHQVYTDCMLK-UHFFFAOYSA-N
XLogP1.55
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[5-(Trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetaldehyde
CID 168150344
1-[4-[5-(Trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]hexane-1,5-dione
CID 168250101
4-[4-[5-(Trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal
CID 168994512
(3S)-3-pyrrolidin-2-yl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanal
CID 170160020
(4S)-4-(ethylamino)-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butanal
CID 170161038
3-Oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-2-enal
CID 175865559
2-Methyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-one
CID 177936768
1-(5-Fluoropyrimidin-2-yl)piperidine-2-carbaldehyde
CID 104606641
4-formyl-N,N-dimethyl-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-carboxamide
CID 144984094
2-[1-formyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]-N,N-dimethylacetamide
CID 144984130
(2S)-2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetaldehyde
CID 170160280
1-(5-Methylpyrimidin-2-yl)piperidine-2-carbaldehyde
CID 63206263

Frequently Asked Questions

What is the IUPAC name of 5-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]hexanal?
The IUPAC name of 5-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]hexanal (CID 172550683) is 5-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]hexanal.
What is the SMILES notation for 5-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]hexanal?
The canonical SMILES for 5-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]hexanal is CC(=O)CCC(C=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 5-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]hexanal?
The InChIKey is YMFFHQVYTDCMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4O2/c1-11(24)2-3-13(10-23)21-4-6-22(7-5-21)14-19-8-12(9-20-14)15(16,17)18/h8-10,13H,2-7H2,1H3.
What are the key properties of 5-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]hexanal?
5-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]hexanal has a molecular weight of 344.34 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]hexanal is sourced from PubChem (CID 172550683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).