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

C18H27F3N4O — CID 126943486

IUPAC3-[[1-[(1-methylpiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCN1CCCCC1CN1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C18H27F3N4O/c1-23-7-3-2-4-15(23)12-24-8-5-14(6-9-24)11-25-13-22-16(10-17(25)26)18(19,20)21/h10,13-15H,2-9,11-12H2,1H3
InChIKeyJPYGNPVAVJBXJR-UHFFFAOYSA-N
MW372.44 g/mol
LogP2.46
Rot. Bonds4

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

3-[[1-[(1-methylpiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943486) has the molecular formula C18H27F3N4O and a molecular weight of 372.44 g/mol. Its IUPAC name is 3-[[1-[(1-methylpiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(1-methylpiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943486
Molecular FormulaC18H27F3N4O
Molecular Weight372.44 g/mol
Exact Mass372.21
IUPAC Name3-[[1-[(1-methylpiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCN1CCCCC1CN1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C18H27F3N4O/c1-23-7-3-2-4-15(23)12-24-8-5-14(6-9-24)11-25-13-22-16(10-17(25)26)18(19,20)21/h10,13-15H,2-9,11-12H2,1H3
InChIKeyJPYGNPVAVJBXJR-UHFFFAOYSA-N
XLogP2.46
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(1-methylpiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-[(1-methylpiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943486) is 3-[[1-[(1-methylpiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(1-methylpiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-[(1-methylpiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is CN1CCCCC1CN1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1.
What is the InChIKey of 3-[[1-[(1-methylpiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is JPYGNPVAVJBXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O/c1-23-7-3-2-4-15(23)12-24-8-5-14(6-9-24)11-25-13-22-16(10-17(25)26)18(19,20)21/h10,13-15H,2-9,11-12H2,1H3.
What are the key properties of 3-[[1-[(1-methylpiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-[(1-methylpiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 372.44 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(1-methylpiperidin-2-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).