5-methyl-3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one

C17H23F3N4O2 — CID 126940897

IUPAC5-methyl-3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCc1cncn(CC2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)c1=O
InChIInChI=1S/C17H23F3N4O2/c1-12-8-21-11-24(15(12)25)9-13-2-5-22(6-3-13)14-4-7-23(16(14)26)10-17(18,19)20/h8,11,13-14H,2-7,9-10H2,1H3
InChIKeyOCHCKUQSWRXEPR-UHFFFAOYSA-N
MW372.39 g/mol
LogP1.43
Rot. Bonds4

About 5-methyl-3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one

5-methyl-3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126940897) has the molecular formula C17H23F3N4O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is 5-methyl-3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-methyl-3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID126940897
Molecular FormulaC17H23F3N4O2
Molecular Weight372.39 g/mol
Exact Mass372.18
IUPAC Name5-methyl-3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCc1cncn(CC2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)c1=O
InChIInChI=1S/C17H23F3N4O2/c1-12-8-21-11-24(15(12)25)9-13-2-5-22(6-3-13)14-4-7-23(16(14)26)10-17(18,19)20/h8,11,13-14H,2-7,9-10H2,1H3
InChIKeyOCHCKUQSWRXEPR-UHFFFAOYSA-N
XLogP1.43
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 5-methyl-3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one (CID 126940897) is 5-methyl-3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5-methyl-3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 5-methyl-3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one is Cc1cncn(CC2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)c1=O.
What is the InChIKey of 5-methyl-3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is OCHCKUQSWRXEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O2/c1-12-8-21-11-24(15(12)25)9-13-2-5-22(6-3-13)14-4-7-23(16(14)26)10-17(18,19)20/h8,11,13-14H,2-7,9-10H2,1H3.
What are the key properties of 5-methyl-3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one?
5-methyl-3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 372.39 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126940897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).