3-nitro-2-[3-(trifluoromethyl)piperidin-1-yl]pyrido[1,2-a]pyrimidin-4-one

C14H13F3N4O3 — CID 46517885

IUPAC3-nitro-2-[3-(trifluoromethyl)piperidin-1-yl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(N2CCCC(C(F)(F)F)C2)nc2ccccn12
InChIInChI=1S/C14H13F3N4O3/c15-14(16,17)9-4-3-6-19(8-9)12-11(21(23)24)13(22)20-7-2-1-5-10(20)18-12/h1-2,5,7,9H,3-4,6,8H2
InChIKeyDQLAVKBQTXIJLP-UHFFFAOYSA-N
MW342.28 g/mol
LogP2.38
Rot. Bonds2

About 3-nitro-2-[3-(trifluoromethyl)piperidin-1-yl]pyrido[1,2-a]pyrimidin-4-one

3-nitro-2-[3-(trifluoromethyl)piperidin-1-yl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 46517885) has the molecular formula C14H13F3N4O3 and a molecular weight of 342.28 g/mol. Its IUPAC name is 3-nitro-2-[3-(trifluoromethyl)piperidin-1-yl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-nitro-2-[3-(trifluoromethyl)piperidin-1-yl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID46517885
Molecular FormulaC14H13F3N4O3
Molecular Weight342.28 g/mol
Exact Mass342.09
IUPAC Name3-nitro-2-[3-(trifluoromethyl)piperidin-1-yl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(N2CCCC(C(F)(F)F)C2)nc2ccccn12
InChIInChI=1S/C14H13F3N4O3/c15-14(16,17)9-4-3-6-19(8-9)12-11(21(23)24)13(22)20-7-2-1-5-10(20)18-12/h1-2,5,7,9H,3-4,6,8H2
InChIKeyDQLAVKBQTXIJLP-UHFFFAOYSA-N
XLogP2.38
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-[3-(trifluoromethyl)piperidin-1-yl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-nitro-2-[3-(trifluoromethyl)piperidin-1-yl]pyrido[1,2-a]pyrimidin-4-one (CID 46517885) is 3-nitro-2-[3-(trifluoromethyl)piperidin-1-yl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-nitro-2-[3-(trifluoromethyl)piperidin-1-yl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-nitro-2-[3-(trifluoromethyl)piperidin-1-yl]pyrido[1,2-a]pyrimidin-4-one is O=c1c([N+](=O)[O-])c(N2CCCC(C(F)(F)F)C2)nc2ccccn12.
What is the InChIKey of 3-nitro-2-[3-(trifluoromethyl)piperidin-1-yl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is DQLAVKBQTXIJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O3/c15-14(16,17)9-4-3-6-19(8-9)12-11(21(23)24)13(22)20-7-2-1-5-10(20)18-12/h1-2,5,7,9H,3-4,6,8H2.
What are the key properties of 3-nitro-2-[3-(trifluoromethyl)piperidin-1-yl]pyrido[1,2-a]pyrimidin-4-one?
3-nitro-2-[3-(trifluoromethyl)piperidin-1-yl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 342.28 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-[3-(trifluoromethyl)piperidin-1-yl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 46517885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).