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

C18H24F3N3O2 — CID 126943356

IUPAC3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=C(CC1CCCC1)N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C18H24F3N3O2/c19-18(20,21)15-10-17(26)24(12-22-15)11-14-5-7-23(8-6-14)16(25)9-13-3-1-2-4-13/h10,12-14H,1-9,11H2
InChIKeyBHCYAEAPGYINCH-UHFFFAOYSA-N
MW371.40 g/mol
LogP3.08
Rot. Bonds4

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

3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943356) has the molecular formula C18H24F3N3O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is 3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943356
Molecular FormulaC18H24F3N3O2
Molecular Weight371.40 g/mol
Exact Mass371.18
IUPAC Name3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=C(CC1CCCC1)N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C18H24F3N3O2/c19-18(20,21)15-10-17(26)24(12-22-15)11-14-5-7-23(8-6-14)16(25)9-13-3-1-2-4-13/h10,12-14H,1-9,11H2
InChIKeyBHCYAEAPGYINCH-UHFFFAOYSA-N
XLogP3.08
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943356) is 3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is O=C(CC1CCCC1)N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1.
What is the InChIKey of 3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is BHCYAEAPGYINCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O2/c19-18(20,21)15-10-17(26)24(12-22-15)11-14-5-7-23(8-6-14)16(25)9-13-3-1-2-4-13/h10,12-14H,1-9,11H2.
What are the key properties of 3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 371.40 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-cyclopentylacetyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).