1-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidine-2,5-dione;hydrate

C15H19F3N4O3 — CID 19903217

IUPAC1-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidine-2,5-dione;hydrate
SMILESO.O=C1CCC(=O)N1CC1CCN(c2ccnc(C(F)(F)F)n2)CC1
InChIInChI=1S/C15H17F3N4O2.H2O/c16-15(17,18)14-19-6-3-11(20-14)21-7-4-10(5-8-21)9-22-12(23)1-2-13(22)24;/h3,6,10H,1-2,4-5,7-9H2;1H2
InChIKeyCMNVWYIEKRKNES-UHFFFAOYSA-N
MW360.34 g/mol
LogP1.04
Rot. Bonds3

About 1-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidine-2,5-dione;hydrate

1-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidine-2,5-dione;hydrate (PubChem CID 19903217) has the molecular formula C15H19F3N4O3 and a molecular weight of 360.34 g/mol. Its IUPAC name is 1-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidine-2,5-dione;hydrate.

Molecular Properties

Compound Name1-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidine-2,5-dione;hydrate
PubChem CID19903217
Molecular FormulaC15H19F3N4O3
Molecular Weight360.34 g/mol
Exact Mass360.14
IUPAC Name1-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidine-2,5-dione;hydrate
SMILESO.O=C1CCC(=O)N1CC1CCN(c2ccnc(C(F)(F)F)n2)CC1
InChIInChI=1S/C15H17F3N4O2.H2O/c16-15(17,18)14-19-6-3-11(20-14)21-7-4-10(5-8-21)9-22-12(23)1-2-13(22)24;/h3,6,10H,1-2,4-5,7-9H2;1H2
InChIKeyCMNVWYIEKRKNES-UHFFFAOYSA-N
XLogP1.04
TPSA97.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidine-2,5-dione;hydrate?
The IUPAC name of 1-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidine-2,5-dione;hydrate (CID 19903217) is 1-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidine-2,5-dione;hydrate.
What is the SMILES notation for 1-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidine-2,5-dione;hydrate?
The canonical SMILES for 1-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidine-2,5-dione;hydrate is O.O=C1CCC(=O)N1CC1CCN(c2ccnc(C(F)(F)F)n2)CC1.
What is the InChIKey of 1-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidine-2,5-dione;hydrate?
The InChIKey is CMNVWYIEKRKNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O2.H2O/c16-15(17,18)14-19-6-3-11(20-14)21-7-4-10(5-8-21)9-22-12(23)1-2-13(22)24;/h3,6,10H,1-2,4-5,7-9H2;1H2.
What are the key properties of 1-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidine-2,5-dione;hydrate?
1-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidine-2,5-dione;hydrate has a molecular weight of 360.34 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidine-2,5-dione;hydrate is sourced from PubChem (CID 19903217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).