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

C16H21F3N4O2 — CID 126943677

IUPAC3-[[1-(2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=C1NCCCC1N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C16H21F3N4O2/c17-16(18,19)13-8-14(24)23(10-21-13)9-11-3-6-22(7-4-11)12-2-1-5-20-15(12)25/h8,10-12H,1-7,9H2,(H,20,25)
InChIKeyMKQNLINCSVDUGA-UHFFFAOYSA-N
MW358.36 g/mol
LogP1.25
Rot. Bonds3

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

3-[[1-(2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943677) has the molecular formula C16H21F3N4O2 and a molecular weight of 358.36 g/mol. Its IUPAC name is 3-[[1-(2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943677
Molecular FormulaC16H21F3N4O2
Molecular Weight358.36 g/mol
Exact Mass358.16
IUPAC Name3-[[1-(2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=C1NCCCC1N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C16H21F3N4O2/c17-16(18,19)13-8-14(24)23(10-21-13)9-11-3-6-22(7-4-11)12-2-1-5-20-15(12)25/h8,10-12H,1-7,9H2,(H,20,25)
InChIKeyMKQNLINCSVDUGA-UHFFFAOYSA-N
XLogP1.25
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943677) is 3-[[1-(2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is O=C1NCCCC1N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1.
What is the InChIKey of 3-[[1-(2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is MKQNLINCSVDUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O2/c17-16(18,19)13-8-14(24)23(10-21-13)9-11-3-6-22(7-4-11)12-2-1-5-20-15(12)25/h8,10-12H,1-7,9H2,(H,20,25).
What are the key properties of 3-[[1-(2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-(2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 358.36 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-oxopiperidin-3-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).