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

C18H25F3N4O2 — CID 126943660

IUPAC3-[[1-[(1-acetylpyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCC(=O)N1CCC(CN2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)C1
InChIInChI=1S/C18H25F3N4O2/c1-13(26)24-7-4-15(11-24)9-23-5-2-14(3-6-23)10-25-12-22-16(8-17(25)27)18(19,20)21/h8,12,14-15H,2-7,9-11H2,1H3
InChIKeyQGEHSEDDNUJNLO-UHFFFAOYSA-N
MW386.42 g/mol
LogP1.84
Rot. Bonds4

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

3-[[1-[(1-acetylpyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943660) has the molecular formula C18H25F3N4O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is 3-[[1-[(1-acetylpyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(1-acetylpyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943660
Molecular FormulaC18H25F3N4O2
Molecular Weight386.42 g/mol
Exact Mass386.19
IUPAC Name3-[[1-[(1-acetylpyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCC(=O)N1CCC(CN2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)C1
InChIInChI=1S/C18H25F3N4O2/c1-13(26)24-7-4-15(11-24)9-23-5-2-14(3-6-23)10-25-12-22-16(8-17(25)27)18(19,20)21/h8,12,14-15H,2-7,9-11H2,1H3
InChIKeyQGEHSEDDNUJNLO-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(1-acetylpyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-[(1-acetylpyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943660) is 3-[[1-[(1-acetylpyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(1-acetylpyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-[(1-acetylpyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is CC(=O)N1CCC(CN2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)C1.
What is the InChIKey of 3-[[1-[(1-acetylpyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is QGEHSEDDNUJNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O2/c1-13(26)24-7-4-15(11-24)9-23-5-2-14(3-6-23)10-25-12-22-16(8-17(25)27)18(19,20)21/h8,12,14-15H,2-7,9-11H2,1H3.
What are the key properties of 3-[[1-[(1-acetylpyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-[(1-acetylpyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 386.42 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(1-acetylpyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).