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

C18H27F3N4O — CID 126943482

IUPAC3-[[1-(2-piperidin-1-ylethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1CC1CCN(CCN2CCCCC2)CC1
InChIInChI=1S/C18H27F3N4O/c19-18(20,21)16-12-17(26)25(14-22-16)13-15-4-8-24(9-5-15)11-10-23-6-2-1-3-7-23/h12,14-15H,1-11,13H2
InChIKeyWFOMVQDNHKCDDJ-UHFFFAOYSA-N
MW372.44 g/mol
LogP2.46
Rot. Bonds5

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

3-[[1-(2-piperidin-1-ylethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943482) has the molecular formula C18H27F3N4O and a molecular weight of 372.44 g/mol. Its IUPAC name is 3-[[1-(2-piperidin-1-ylethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(2-piperidin-1-ylethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943482
Molecular FormulaC18H27F3N4O
Molecular Weight372.44 g/mol
Exact Mass372.21
IUPAC Name3-[[1-(2-piperidin-1-ylethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1CC1CCN(CCN2CCCCC2)CC1
InChIInChI=1S/C18H27F3N4O/c19-18(20,21)16-12-17(26)25(14-22-16)13-15-4-8-24(9-5-15)11-10-23-6-2-1-3-7-23/h12,14-15H,1-11,13H2
InChIKeyWFOMVQDNHKCDDJ-UHFFFAOYSA-N
XLogP2.46
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
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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Related Compounds

3-[[1-(cyclopentylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943751
3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943784
3-[[1-[2-(triazol-1-yl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943607
3-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943687
3-[[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943556
3-[[1-[(2-cyclopropylpyrimidin-5-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943582
3-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943354
3-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943720
3-[[1-[(1-acetylpiperidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943661
3-[[1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943646
3-[[1-[(3-hydroxyoxolan-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943749
3-[[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943655

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-piperidin-1-ylethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(2-piperidin-1-ylethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943482) is 3-[[1-(2-piperidin-1-ylethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(2-piperidin-1-ylethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(2-piperidin-1-ylethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is O=c1cc(C(F)(F)F)ncn1CC1CCN(CCN2CCCCC2)CC1.
What is the InChIKey of 3-[[1-(2-piperidin-1-ylethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is WFOMVQDNHKCDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O/c19-18(20,21)16-12-17(26)25(14-22-16)13-15-4-8-24(9-5-15)11-10-23-6-2-1-3-7-23/h12,14-15H,1-11,13H2.
What are the key properties of 3-[[1-(2-piperidin-1-ylethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-(2-piperidin-1-ylethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 372.44 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-piperidin-1-ylethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).