1-[2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

C16H22F3N3O2 — CID 70740855

IUPAC1-[2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCN(C)[C@H]1CCCCN(C(=O)Cn2cc(C(F)(F)F)ccc2=O)C1
InChIInChI=1S/C16H22F3N3O2/c1-20(2)13-5-3-4-8-21(10-13)15(24)11-22-9-12(16(17,18)19)6-7-14(22)23/h6-7,9,13H,3-5,8,10-11H2,1-2H3/t13-/m0/s1
InChIKeyFSXCHTOPXNKHBS-ZDUSSCGKSA-N
MW345.37 g/mol
LogP1.81
Rot. Bonds3

About 1-[2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

1-[2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 70740855) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID70740855
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Name1-[2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCN(C)[C@H]1CCCCN(C(=O)Cn2cc(C(F)(F)F)ccc2=O)C1
InChIInChI=1S/C16H22F3N3O2/c1-20(2)13-5-3-4-8-21(10-13)15(24)11-22-9-12(16(17,18)19)6-7-14(22)23/h6-7,9,13H,3-5,8,10-11H2,1-2H3/t13-/m0/s1
InChIKeyFSXCHTOPXNKHBS-ZDUSSCGKSA-N
XLogP1.81
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyclopenten-1-yl)-N-ethyl-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 8894038
5-{[[2-(1-azepanyl)-2-oxoethyl](methyl)amino]methyl}-1-ethyl-2(1H)-pyridinone
CID 53191754
4-({[2-(Azepan-1-YL)-2-oxoethyl](methyl)amino}methyl)-1-methyl-1,2-dihydropyridin-2-one
CID 53191783
2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-[(2S)-pentan-2-yl]acetamide
CID 94177643
N-cycloheptyl-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 2623868
2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-cyclohexyl-N-ethylacetamide
CID 18532422
1-[2-(4-Methyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 39958651
N-(2-oxoazepan-3-yl)-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 45818813
2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-pentan-2-ylacetamide
CID 47003769
N-heptan-2-yl-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 47009845
N-octan-2-yl-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 47009846
N-[2-(2-methylpiperidin-1-yl)ethyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 47035897

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (CID 70740855) is 1-[2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is CN(C)[C@H]1CCCCN(C(=O)Cn2cc(C(F)(F)F)ccc2=O)C1.
What is the InChIKey of 1-[2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is FSXCHTOPXNKHBS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c1-20(2)13-5-3-4-8-21(10-13)15(24)11-22-9-12(16(17,18)19)6-7-14(22)23/h6-7,9,13H,3-5,8,10-11H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
1-[2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 345.37 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-3-(dimethylamino)azepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 70740855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).