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

C17H23F3N4O2 — CID 126943681

IUPAC3-[[1-[(6-oxopiperidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=C1CCC(CN2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)CN1
InChIInChI=1S/C17H23F3N4O2/c18-17(19,20)14-7-16(26)24(11-22-14)10-12-3-5-23(6-4-12)9-13-1-2-15(25)21-8-13/h7,11-13H,1-6,8-10H2,(H,21,25)
InChIKeyHMOBVUMOBYCLSL-UHFFFAOYSA-N
MW372.39 g/mol
LogP1.50
Rot. Bonds4

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

3-[[1-[(6-oxopiperidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943681) has the molecular formula C17H23F3N4O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is 3-[[1-[(6-oxopiperidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(6-oxopiperidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943681
Molecular FormulaC17H23F3N4O2
Molecular Weight372.39 g/mol
Exact Mass372.18
IUPAC Name3-[[1-[(6-oxopiperidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=C1CCC(CN2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)CN1
InChIInChI=1S/C17H23F3N4O2/c18-17(19,20)14-7-16(26)24(11-22-14)10-12-3-5-23(6-4-12)9-13-1-2-15(25)21-8-13/h7,11-13H,1-6,8-10H2,(H,21,25)
InChIKeyHMOBVUMOBYCLSL-UHFFFAOYSA-N
XLogP1.50
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 ≤ 51.50
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-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-[(6-oxopiperidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943681) is 3-[[1-[(6-oxopiperidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(6-oxopiperidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-[(6-oxopiperidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is O=C1CCC(CN2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)CN1.
What is the InChIKey of 3-[[1-[(6-oxopiperidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is HMOBVUMOBYCLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O2/c18-17(19,20)14-7-16(26)24(11-22-14)10-12-3-5-23(6-4-12)9-13-1-2-15(25)21-8-13/h7,11-13H,1-6,8-10H2,(H,21,25).
What are the key properties of 3-[[1-[(6-oxopiperidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-[(6-oxopiperidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 372.39 g/mol, XLogP of 1.50, 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-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).