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

C17H23F3N4O2 — CID 126943674

IUPAC3-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one
SMILESO=C1NCCCCC1N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C17H23F3N4O2/c18-17(19,20)14-9-15(25)24(11-22-14)10-12-4-7-23(8-5-12)13-3-1-2-6-21-16(13)26/h9,11-13H,1-8,10H2,(H,21,26)
InChIKeyOYORRQWTWYSBPI-UHFFFAOYSA-N
MW372.39 g/mol
LogP1.64
Rot. Bonds3

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

3-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one (PubChem CID 126943674) has the molecular formula C17H23F3N4O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is 3-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one.

Molecular Properties

Compound Name3-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one
PubChem CID126943674
Molecular FormulaC17H23F3N4O2
Molecular Weight372.39 g/mol
Exact Mass372.18
IUPAC Name3-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one
SMILESO=C1NCCCCC1N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C17H23F3N4O2/c18-17(19,20)14-9-15(25)24(11-22-14)10-12-4-7-23(8-5-12)13-3-1-2-6-21-16(13)26/h9,11-13H,1-8,10H2,(H,21,26)
InChIKeyOYORRQWTWYSBPI-UHFFFAOYSA-N
XLogP1.64
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one with MolForge

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Related Compounds

3-({1-[2-(Azepan-1-yl)ethyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943535
7-[(4-{[6-Oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-1-yl]methyl}piperidin-1-yl)methyl]azepan-2-one
CID 126943547
1-Methyl-7-[(4-{[6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-1-yl]methyl}piperidin-1-yl)methyl]azepan-2-one
CID 126943548
3-({1-[(6-Oxopiperidin-2-yl)methyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943550
1-[2-(4-{[6-Oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-1-yl]methyl}piperidin-1-yl)ethyl]-1,4-diazepan-5-one
CID 126943662
1-[2-(4-{[6-Oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-1-yl]methyl}piperidin-1-yl)ethyl]azepan-2-one
CID 126943667
1-Methyl-3-(4-{[6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-1-yl]methyl}piperidin-1-yl)azepan-2-one
CID 126943675
4-{[6-Oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-1-yl]methyl}-[1,3'-bipiperidine]-2'-one
CID 126943677
3-{[1-(2-Oxopyrrolidin-3-yl)piperidin-4-yl]methyl}-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943678
7-[(4-{[4-(Difluoromethyl)-6-oxo-1,6-dihydropyrimidin-1-yl]methyl}piperidin-1-yl)methyl]azepan-2-one
CID 126943988
7-[(4-{[4-(Difluoromethyl)-6-oxo-1,6-dihydropyrimidin-1-yl]methyl}piperidin-1-yl)methyl]-1-methylazepan-2-one
CID 126943989
6-(Difluoromethyl)-3-({1-[(6-oxopiperidin-2-yl)methyl]piperidin-4-yl}methyl)-3,4-dihydropyrimidin-4-one
CID 126943991

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one?
The IUPAC name of 3-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one (CID 126943674) is 3-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one.
What is the SMILES notation for 3-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one?
The canonical SMILES for 3-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one is O=C1NCCCCC1N1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1.
What is the InChIKey of 3-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one?
The InChIKey is OYORRQWTWYSBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O2/c18-17(19,20)14-9-15(25)24(11-22-14)10-12-4-7-23(8-5-12)13-3-1-2-6-21-16(13)26/h9,11-13H,1-8,10H2,(H,21,26).
What are the key properties of 3-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one?
3-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one has a molecular weight of 372.39 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]azepan-2-one is sourced from PubChem (CID 126943674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).