4-[5-amino-2-(trifluoromethyl)-4-pyridinyl]-1-methyl-1,4-diazepan-2-one

C12H15F3N4O — CID 106748146

IUPAC4-[5-amino-2-(trifluoromethyl)-4-pyridinyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(c2cc(C(F)(F)F)ncc2N)CC1=O
InChIInChI=1S/C12H15F3N4O/c1-18-3-2-4-19(7-11(18)20)9-5-10(12(13,14)15)17-6-8(9)16/h5-6H,2-4,7,16H2,1H3
InChIKeyVHEYLYFRYSNZHZ-UHFFFAOYSA-N
MW288.27 g/mol
LogP1.35
Rot. Bonds1

About 4-[5-amino-2-(trifluoromethyl)-4-pyridinyl]-1-methyl-1,4-diazepan-2-one

4-[5-amino-2-(trifluoromethyl)-4-pyridinyl]-1-methyl-1,4-diazepan-2-one (PubChem CID 106748146) has the molecular formula C12H15F3N4O and a molecular weight of 288.27 g/mol. Its IUPAC name is 4-[5-amino-2-(trifluoromethyl)-4-pyridinyl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[5-amino-2-(trifluoromethyl)-4-pyridinyl]-1-methyl-1,4-diazepan-2-one
PubChem CID106748146
Molecular FormulaC12H15F3N4O
Molecular Weight288.27 g/mol
Exact Mass288.12
IUPAC Name4-[5-amino-2-(trifluoromethyl)-4-pyridinyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(c2cc(C(F)(F)F)ncc2N)CC1=O
InChIInChI=1S/C12H15F3N4O/c1-18-3-2-4-19(7-11(18)20)9-5-10(12(13,14)15)17-6-8(9)16/h5-6H,2-4,7,16H2,1H3
InChIKeyVHEYLYFRYSNZHZ-UHFFFAOYSA-N
XLogP1.35
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4,4-diethylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-amine
CID 106747710
4-morpholin-4-yl-6-(trifluoromethyl)pyridin-3-amine
CID 106747091
4-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one
CID 106773361
6-(trifluoromethyl)-4-(3,3,4-trimethylpiperazin-1-yl)pyridin-3-amine
CID 106747739
4-(2-amino-4-pyridinyl)-1-methyl-1,4-diazepan-2-one
CID 102887615
4-(4-tert-butylpiperazin-1-yl)-6-(trifluoromethyl)pyridin-3-amine
CID 106747410
1-methyl-4-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-2-one
CID 102887824
4-[4-(dimethylamino)piperidin-1-yl]-6-(trifluoromethyl)pyridin-3-amine
CID 106747334
4-(2-methyl-1,4-oxazepan-4-yl)-6-(trifluoromethyl)pyridin-3-amine
CID 106747692
1-[5-amino-2-(trifluoromethyl)-4-pyridinyl]piperidine-3-carboxamide
CID 106747103
4-(2,2-dimethylmorpholin-4-yl)-6-(trifluoromethyl)pyridin-3-amine
CID 106747342
4-(2-amino-4-methylsulfonylphenyl)-1-methyl-1,4-diazepan-2-one
CID 102888267

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-2-(trifluoromethyl)-4-pyridinyl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[5-amino-2-(trifluoromethyl)-4-pyridinyl]-1-methyl-1,4-diazepan-2-one (CID 106748146) is 4-[5-amino-2-(trifluoromethyl)-4-pyridinyl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[5-amino-2-(trifluoromethyl)-4-pyridinyl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[5-amino-2-(trifluoromethyl)-4-pyridinyl]-1-methyl-1,4-diazepan-2-one is CN1CCCN(c2cc(C(F)(F)F)ncc2N)CC1=O.
What is the InChIKey of 4-[5-amino-2-(trifluoromethyl)-4-pyridinyl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is VHEYLYFRYSNZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O/c1-18-3-2-4-19(7-11(18)20)9-5-10(12(13,14)15)17-6-8(9)16/h5-6H,2-4,7,16H2,1H3.
What are the key properties of 4-[5-amino-2-(trifluoromethyl)-4-pyridinyl]-1-methyl-1,4-diazepan-2-one?
4-[5-amino-2-(trifluoromethyl)-4-pyridinyl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 288.27 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-2-(trifluoromethyl)-4-pyridinyl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 106748146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).