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

C19H27F3N4O2 — CID 126943661

IUPAC3-[[1-[(1-acetylpiperidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCC(=O)N1CCCC(CN2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)C1
InChIInChI=1S/C19H27F3N4O2/c1-14(27)25-6-2-3-16(12-25)10-24-7-4-15(5-8-24)11-26-13-23-17(9-18(26)28)19(20,21)22/h9,13,15-16H,2-8,10-12H2,1H3
InChIKeyAIAWRAAWZZRMMB-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.23
Rot. Bonds4

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

3-[[1-[(1-acetylpiperidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943661) has the molecular formula C19H27F3N4O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is 3-[[1-[(1-acetylpiperidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(1-acetylpiperidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943661
Molecular FormulaC19H27F3N4O2
Molecular Weight400.45 g/mol
Exact Mass400.21
IUPAC Name3-[[1-[(1-acetylpiperidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCC(=O)N1CCCC(CN2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)C1
InChIInChI=1S/C19H27F3N4O2/c1-14(27)25-6-2-3-16(12-25)10-24-7-4-15(5-8-24)11-26-13-23-17(9-18(26)28)19(20,21)22/h9,13,15-16H,2-8,10-12H2,1H3
InChIKeyAIAWRAAWZZRMMB-UHFFFAOYSA-N
XLogP2.23
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[[1-[(1-acetylpiperidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[1-(cyclopentylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943751
3-[[1-[(1-acetylpiperidin-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944972
3-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943687
3-[[1-(2-piperidin-1-ylethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943482
3-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943354
3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943784
3-[[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943369
3-[[1-[2-(triazol-1-yl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943607
3-[[1-[(2-cyclopropylpyrimidin-5-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943582
3-[[1-[(3-hydroxyoxolan-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943749
6-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidine-1-carbonyl]-2-propan-2-ylpyridazin-3-one
CID 126943425
3-[[1-[(3-hydroxyoxan-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943739

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(1-acetylpiperidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-[(1-acetylpiperidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943661) is 3-[[1-[(1-acetylpiperidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(1-acetylpiperidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-[(1-acetylpiperidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is CC(=O)N1CCCC(CN2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)C1.
What is the InChIKey of 3-[[1-[(1-acetylpiperidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is AIAWRAAWZZRMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O2/c1-14(27)25-6-2-3-16(12-25)10-24-7-4-15(5-8-24)11-26-13-23-17(9-18(26)28)19(20,21)22/h9,13,15-16H,2-8,10-12H2,1H3.
What are the key properties of 3-[[1-[(1-acetylpiperidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-[(1-acetylpiperidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 400.45 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(1-acetylpiperidin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).