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

C18H25F3N4O2 — CID 126943549

IUPAC3-[[1-[(1-methyl-6-oxopiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCN1C(=O)CCCC1CN1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C18H25F3N4O2/c1-23-14(3-2-4-16(23)26)11-24-7-5-13(6-8-24)10-25-12-22-15(9-17(25)27)18(19,20)21/h9,12-14H,2-8,10-11H2,1H3
InChIKeyHBLQBFCBWGJENE-UHFFFAOYSA-N
MW386.42 g/mol
LogP1.99
Rot. Bonds4

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

3-[[1-[(1-methyl-6-oxopiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943549) has the molecular formula C18H25F3N4O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is 3-[[1-[(1-methyl-6-oxopiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(1-methyl-6-oxopiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943549
Molecular FormulaC18H25F3N4O2
Molecular Weight386.42 g/mol
Exact Mass386.19
IUPAC Name3-[[1-[(1-methyl-6-oxopiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCN1C(=O)CCCC1CN1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C18H25F3N4O2/c1-23-14(3-2-4-16(23)26)11-24-7-5-13(6-8-24)10-25-12-22-15(9-17(25)27)18(19,20)21/h9,12-14H,2-8,10-11H2,1H3
InChIKeyHBLQBFCBWGJENE-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(1-methyl-6-oxopiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-[(1-methyl-6-oxopiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943549) is 3-[[1-[(1-methyl-6-oxopiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(1-methyl-6-oxopiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-[(1-methyl-6-oxopiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is CN1C(=O)CCCC1CN1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1.
What is the InChIKey of 3-[[1-[(1-methyl-6-oxopiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is HBLQBFCBWGJENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O2/c1-23-14(3-2-4-16(23)26)11-24-7-5-13(6-8-24)10-25-12-22-15(9-17(25)27)18(19,20)21/h9,12-14H,2-8,10-11H2,1H3.
What are the key properties of 3-[[1-[(1-methyl-6-oxopiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-[(1-methyl-6-oxopiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 386.42 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(1-methyl-6-oxopiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).