1-methyl-7-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]azepan-2-one

C19H27F3N4O2 — CID 126943548

IUPAC1-methyl-7-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]azepan-2-one
SMILESCN1C(=O)CCCCC1CN1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C19H27F3N4O2/c1-24-15(4-2-3-5-17(24)27)12-25-8-6-14(7-9-25)11-26-13-23-16(10-18(26)28)19(20,21)22/h10,13-15H,2-9,11-12H2,1H3
InChIKeyDDXBZHGAOBEALG-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.38
Rot. Bonds4

About 1-methyl-7-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]azepan-2-one

1-methyl-7-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]azepan-2-one (PubChem CID 126943548) has the molecular formula C19H27F3N4O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is 1-methyl-7-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]azepan-2-one.

Molecular Properties

Compound Name1-methyl-7-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]azepan-2-one
PubChem CID126943548
Molecular FormulaC19H27F3N4O2
Molecular Weight400.45 g/mol
Exact Mass400.21
IUPAC Name1-methyl-7-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]azepan-2-one
SMILESCN1C(=O)CCCCC1CN1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1
InChIInChI=1S/C19H27F3N4O2/c1-24-15(4-2-3-5-17(24)27)12-25-8-6-14(7-9-25)11-26-13-23-16(10-18(26)28)19(20,21)22/h10,13-15H,2-9,11-12H2,1H3
InChIKeyDDXBZHGAOBEALG-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-methyl-7-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]azepan-2-one with MolForge

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Related Compounds

3-{[1-(2-Cyclopentylacetyl)piperidin-4-yl]methyl}-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943356
3-({1-[(1r,4r)-4-Methylcyclohexanecarbonyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943434
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
3-({1-[(1-Methyl-6-oxopiperidin-2-yl)methyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943549
1-[2-(4-{[6-Oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-1-yl]methyl}piperidin-1-yl)ethyl]azepan-2-one
CID 126943667
3-({1-[2-(2-Oxopiperidin-1-yl)ethyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943668
3-({1-[(1-Methyl-5-oxopyrrolidin-2-yl)methyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943670
3-(4-{[6-Oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-1-yl]methyl}piperidin-1-yl)azepan-2-one
CID 126943674
1-Methyl-3-(4-{[6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-1-yl]methyl}piperidin-1-yl)azepan-2-one
CID 126943675
1'-Methyl-4-{[6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-1-yl]methyl}-[1,3'-bipiperidine]-2'-one
CID 126943676
3-{[1-(2-Cyclopentylacetyl)piperidin-4-yl]methyl}-6-(difluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943798

Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]azepan-2-one?
The IUPAC name of 1-methyl-7-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]azepan-2-one (CID 126943548) is 1-methyl-7-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]azepan-2-one.
What is the SMILES notation for 1-methyl-7-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]azepan-2-one?
The canonical SMILES for 1-methyl-7-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]azepan-2-one is CN1C(=O)CCCCC1CN1CCC(Cn2cnc(C(F)(F)F)cc2=O)CC1.
What is the InChIKey of 1-methyl-7-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]azepan-2-one?
The InChIKey is DDXBZHGAOBEALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O2/c1-24-15(4-2-3-5-17(24)27)12-25-8-6-14(7-9-25)11-26-13-23-16(10-18(26)28)19(20,21)22/h10,13-15H,2-9,11-12H2,1H3.
What are the key properties of 1-methyl-7-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]azepan-2-one?
1-methyl-7-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]azepan-2-one has a molecular weight of 400.45 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]azepan-2-one is sourced from PubChem (CID 126943548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).