5,6-dimethyl-3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one

C18H25F3N4O2 — CID 126941372

IUPAC5,6-dimethyl-3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCc1ncn(CC2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)c(=O)c1C
InChIInChI=1S/C18H25F3N4O2/c1-12-13(2)22-11-25(16(12)26)9-14-3-6-23(7-4-14)15-5-8-24(17(15)27)10-18(19,20)21/h11,14-15H,3-10H2,1-2H3
InChIKeyAYIVOXAYMYFDHV-UHFFFAOYSA-N
MW386.42 g/mol
LogP1.74
Rot. Bonds4

About 5,6-dimethyl-3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one

5,6-dimethyl-3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126941372) has the molecular formula C18H25F3N4O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is 5,6-dimethyl-3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID126941372
Molecular FormulaC18H25F3N4O2
Molecular Weight386.42 g/mol
Exact Mass386.19
IUPAC Name5,6-dimethyl-3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCc1ncn(CC2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)c(=O)c1C
InChIInChI=1S/C18H25F3N4O2/c1-12-13(2)22-11-25(16(12)26)9-14-3-6-23(7-4-14)15-5-8-24(17(15)27)10-18(19,20)21/h11,14-15H,3-10H2,1-2H3
InChIKeyAYIVOXAYMYFDHV-UHFFFAOYSA-N
XLogP1.74
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one (CID 126941372) is 5,6-dimethyl-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 5,6-dimethyl-3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one is Cc1ncn(CC2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)c(=O)c1C.
What is the InChIKey of 5,6-dimethyl-3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is AYIVOXAYMYFDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O2/c1-12-13(2)22-11-25(16(12)26)9-14-3-6-23(7-4-14)15-5-8-24(17(15)27)10-18(19,20)21/h11,14-15H,3-10H2,1-2H3.
What are the key properties of 5,6-dimethyl-3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one?
5,6-dimethyl-3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 386.42 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[[1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126941372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).