3-[[1-[(6-oxopiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

C17H23F3N4O2 — CID 126943550

IUPAC3-[[1-[(6-oxopiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=C1CCCC(CN2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)N1
InChIInChI=1S/C17H23F3N4O2/c18-17(19,20)14-8-16(26)24(11-21-14)9-12-4-6-23(7-5-12)10-13-2-1-3-15(25)22-13/h8,11-13H,1-7,9-10H2,(H,22,25)
InChIKeyRYNJNAMMYVDMSL-UHFFFAOYSA-N
MW372.39 g/mol
LogP1.64
Rot. Bonds4

About 3-[[1-[(6-oxopiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

3-[[1-[(6-oxopiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943550) has the molecular formula C17H23F3N4O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is 3-[[1-[(6-oxopiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(6-oxopiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943550
Molecular FormulaC17H23F3N4O2
Molecular Weight372.39 g/mol
Exact Mass372.18
IUPAC Name3-[[1-[(6-oxopiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=C1CCCC(CN2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)N1
InChIInChI=1S/C17H23F3N4O2/c18-17(19,20)14-8-16(26)24(11-21-14)9-12-4-6-23(7-5-12)10-13-2-1-3-15(25)22-13/h8,11-13H,1-7,9-10H2,(H,22,25)
InChIKeyRYNJNAMMYVDMSL-UHFFFAOYSA-N
XLogP1.64
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(6-oxopiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-[(6-oxopiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943550) is 3-[[1-[(6-oxopiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(6-oxopiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-[(6-oxopiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is O=C1CCCC(CN2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)N1.
What is the InChIKey of 3-[[1-[(6-oxopiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is RYNJNAMMYVDMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O2/c18-17(19,20)14-8-16(26)24(11-21-14)9-12-4-6-23(7-5-12)10-13-2-1-3-15(25)22-13/h8,11-13H,1-7,9-10H2,(H,22,25).
What are the key properties of 3-[[1-[(6-oxopiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-[(6-oxopiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 372.39 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(6-oxopiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).