azepan-1-yl-[6-[(2,4,6-trichlorophenoxy)methyl]-2-pyridinyl]methanone

C19H19Cl3N2O2 — CID 58211391

IUPACazepan-1-yl-[6-[(2,4,6-trichlorophenoxy)methyl]-2-pyridinyl]methanone
SMILESO=C(c1cccc(COc2c(Cl)cc(Cl)cc2Cl)n1)N1CCCCCC1
InChIInChI=1S/C19H19Cl3N2O2/c20-13-10-15(21)18(16(22)11-13)26-12-14-6-5-7-17(23-14)19(25)24-8-3-1-2-4-9-24/h5-7,10-11H,1-4,8-9,12H2
InChIKeyDGNYLLFLPQBSFX-UHFFFAOYSA-N
MW413.73 g/mol
LogP5.64
Rot. Bonds4

About azepan-1-yl-[6-[(2,4,6-trichlorophenoxy)methyl]-2-pyridinyl]methanone

azepan-1-yl-[6-[(2,4,6-trichlorophenoxy)methyl]-2-pyridinyl]methanone (PubChem CID 58211391) has the molecular formula C19H19Cl3N2O2 and a molecular weight of 413.73 g/mol. Its IUPAC name is azepan-1-yl-[6-[(2,4,6-trichlorophenoxy)methyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[6-[(2,4,6-trichlorophenoxy)methyl]-2-pyridinyl]methanone
PubChem CID58211391
Molecular FormulaC19H19Cl3N2O2
Molecular Weight413.73 g/mol
Exact Mass412.05
IUPAC Nameazepan-1-yl-[6-[(2,4,6-trichlorophenoxy)methyl]-2-pyridinyl]methanone
SMILESO=C(c1cccc(COc2c(Cl)cc(Cl)cc2Cl)n1)N1CCCCCC1
InChIInChI=1S/C19H19Cl3N2O2/c20-13-10-15(21)18(16(22)11-13)26-12-14-6-5-7-17(23-14)19(25)24-8-3-1-2-4-9-24/h5-7,10-11H,1-4,8-9,12H2
InChIKeyDGNYLLFLPQBSFX-UHFFFAOYSA-N
XLogP5.64
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.73
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze azepan-1-yl-[6-[(2,4,6-trichlorophenoxy)methyl]-2-pyridinyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-[(2,6-dichlorophenoxy)methyl]-2-pyridinyl]-(3,3-dimethylpiperidin-1-yl)methanone
CID 58210549
azepan-1-yl-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone
CID 11990096
[6-(aminomethyl)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 82506917
azocan-1-yl-[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone
CID 58211502
[6-[[(2-chloro-6-methylphenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-2-pyridinyl]-piperidin-1-ylmethanone
CID 143311261
N-cyclohexyl-6-[(2,6-dichlorophenoxy)methyl]pyridine-2-carboxamide
CID 58211063
azocan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone
CID 58210677
azepan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone
CID 58211013
azepan-1-yl-[5-[(2,6-dichlorophenoxy)methyl]-3-pyridinyl]methanone
CID 58210813
[6-(2-chlorophenyl)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 58211047
6-(piperidine-1-carbonyl)pyridine-2-carboxylic acid
CID 43558285
6-(azepane-1-carbonyl)-N-(2,6-dichlorophenyl)pyridine-2-carboxamide
CID 109099941

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[6-[(2,4,6-trichlorophenoxy)methyl]-2-pyridinyl]methanone?
The IUPAC name of azepan-1-yl-[6-[(2,4,6-trichlorophenoxy)methyl]-2-pyridinyl]methanone (CID 58211391) is azepan-1-yl-[6-[(2,4,6-trichlorophenoxy)methyl]-2-pyridinyl]methanone.
What is the SMILES notation for azepan-1-yl-[6-[(2,4,6-trichlorophenoxy)methyl]-2-pyridinyl]methanone?
The canonical SMILES for azepan-1-yl-[6-[(2,4,6-trichlorophenoxy)methyl]-2-pyridinyl]methanone is O=C(c1cccc(COc2c(Cl)cc(Cl)cc2Cl)n1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[6-[(2,4,6-trichlorophenoxy)methyl]-2-pyridinyl]methanone?
The InChIKey is DGNYLLFLPQBSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl3N2O2/c20-13-10-15(21)18(16(22)11-13)26-12-14-6-5-7-17(23-14)19(25)24-8-3-1-2-4-9-24/h5-7,10-11H,1-4,8-9,12H2.
What are the key properties of azepan-1-yl-[6-[(2,4,6-trichlorophenoxy)methyl]-2-pyridinyl]methanone?
azepan-1-yl-[6-[(2,4,6-trichlorophenoxy)methyl]-2-pyridinyl]methanone has a molecular weight of 413.73 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[6-[(2,4,6-trichlorophenoxy)methyl]-2-pyridinyl]methanone is sourced from PubChem (CID 58211391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).