3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]azepan-2-one

C13H22F3N3O — CID 43782088

IUPAC3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]azepan-2-one
SMILESO=C1NCCCCC1NC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H22F3N3O/c14-13(15,16)9-19-7-4-10(5-8-19)18-11-3-1-2-6-17-12(11)20/h10-11,18H,1-9H2,(H,17,20)
InChIKeyKKRKYESNBDVTJD-UHFFFAOYSA-N
MW293.33 g/mol
LogP1.27
Rot. Bonds3

About 3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]azepan-2-one

3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]azepan-2-one (PubChem CID 43782088) has the molecular formula C13H22F3N3O and a molecular weight of 293.33 g/mol. Its IUPAC name is 3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]azepan-2-one.

Molecular Properties

Compound Name3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]azepan-2-one
PubChem CID43782088
Molecular FormulaC13H22F3N3O
Molecular Weight293.33 g/mol
Exact Mass293.17
IUPAC Name3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]azepan-2-one
SMILESO=C1NCCCCC1NC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H22F3N3O/c14-13(15,16)9-19-7-4-10(5-8-19)18-11-3-1-2-6-17-12(11)20/h10-11,18H,1-9H2,(H,17,20)
InChIKeyKKRKYESNBDVTJD-UHFFFAOYSA-N
XLogP1.27
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-4-((S)-3-amino-4-(2-oxopiperidin-1-yl)butanoyl)-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
CID 44561193
3-(dimethylamino)hexahydro-2H-azepin-2-one
CID 112206
1-Methyl-3-(methylamino)-6-(trifluoromethyl)piperidin-2-one
CID 45100045
1-(Azepan-1-yl)-2-(piperazin-1-yl)propan-1-one
CID 13345094
5-(Piperazin-1-yl)azepan-2-one
CID 121552478
3-(Piperazin-1-yl)azepan-2-one hydrochloride
CID 54595148
1-methyl-7-oxo-N-(2-piperidin-1-ylethyl)azepane-2-carboxamide
CID 110196285
7-(4-Methylpiperazine-1-carbonyl)azepan-2-one
CID 110196300
7-[(4-Ethylpiperazino)carbonyl]-2-azepanone
CID 110196316
7-(Piperidine-1-carbonyl)azepan-2-one
CID 110196331
3-(Piperazin-1-yl)azepan-2-one
CID 43185759
2-[3-(4,4-difluoropiperidin-1-yl)propyl-methylamino]-N-propan-2-ylacetamide
CID 132390947

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]azepan-2-one?
The IUPAC name of 3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]azepan-2-one (CID 43782088) is 3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]azepan-2-one.
What is the SMILES notation for 3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]azepan-2-one?
The canonical SMILES for 3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]azepan-2-one is O=C1NCCCCC1NC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]azepan-2-one?
The InChIKey is KKRKYESNBDVTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O/c14-13(15,16)9-19-7-4-10(5-8-19)18-11-3-1-2-6-17-12(11)20/h10-11,18H,1-9H2,(H,17,20).
What are the key properties of 3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]azepan-2-one?
3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]azepan-2-one has a molecular weight of 293.33 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]azepan-2-one is sourced from PubChem (CID 43782088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).