5-hydroxy-1-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidin-2-one;hydrate

C15H21F3N4O3 — CID 19903227

IUPAC5-hydroxy-1-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidin-2-one;hydrate
SMILESO.O=C1CCC(O)N1CC1CCN(c2ccnc(C(F)(F)F)n2)CC1
InChIInChI=1S/C15H19F3N4O2.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;/h3,6,10,12,23H,1-2,4-5,7-9H2;1H2
InChIKeyCMVJHSLLFYAKTA-UHFFFAOYSA-N
MW362.35 g/mol
LogP0.83
Rot. Bonds3

About 5-hydroxy-1-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidin-2-one;hydrate

5-hydroxy-1-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidin-2-one;hydrate (PubChem CID 19903227) has the molecular formula C15H21F3N4O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is 5-hydroxy-1-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidin-2-one;hydrate.

Molecular Properties

Compound Name5-hydroxy-1-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidin-2-one;hydrate
PubChem CID19903227
Molecular FormulaC15H21F3N4O3
Molecular Weight362.35 g/mol
Exact Mass362.16
IUPAC Name5-hydroxy-1-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidin-2-one;hydrate
SMILESO.O=C1CCC(O)N1CC1CCN(c2ccnc(C(F)(F)F)n2)CC1
InChIInChI=1S/C15H19F3N4O2.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;/h3,6,10,12,23H,1-2,4-5,7-9H2;1H2
InChIKeyCMVJHSLLFYAKTA-UHFFFAOYSA-N
XLogP0.83
TPSA101.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidin-2-one;hydrate?
The IUPAC name of 5-hydroxy-1-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidin-2-one;hydrate (CID 19903227) is 5-hydroxy-1-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidin-2-one;hydrate.
What is the SMILES notation for 5-hydroxy-1-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidin-2-one;hydrate?
The canonical SMILES for 5-hydroxy-1-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidin-2-one;hydrate is O.O=C1CCC(O)N1CC1CCN(c2ccnc(C(F)(F)F)n2)CC1.
What is the InChIKey of 5-hydroxy-1-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidin-2-one;hydrate?
The InChIKey is CMVJHSLLFYAKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4O2.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;/h3,6,10,12,23H,1-2,4-5,7-9H2;1H2.
What are the key properties of 5-hydroxy-1-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidin-2-one;hydrate?
5-hydroxy-1-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidin-2-one;hydrate has a molecular weight of 362.35 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidin-2-one;hydrate is sourced from PubChem (CID 19903227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).