2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide

C20H19ClF3NO4 — CID 55549821

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
SMILESCN(Cc1ccccc1OC(F)(F)F)C(=O)Cc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C20H19ClF3NO4/c1-25(12-14-5-2-3-6-16(14)29-20(22,23)24)18(26)11-13-9-15(21)19-17(10-13)27-7-4-8-28-19/h2-3,5-6,9-10H,4,7-8,11-12H2,1H3
InChIKeyUOFSKHVXQZPMGA-UHFFFAOYSA-N
MW429.82 g/mol
LogP4.60
Rot. Bonds5

About 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide (PubChem CID 55549821) has the molecular formula C20H19ClF3NO4 and a molecular weight of 429.82 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
PubChem CID55549821
Molecular FormulaC20H19ClF3NO4
Molecular Weight429.82 g/mol
Exact Mass429.10
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
SMILESCN(Cc1ccccc1OC(F)(F)F)C(=O)Cc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C20H19ClF3NO4/c1-25(12-14-5-2-3-6-16(14)29-20(22,23)24)18(26)11-13-9-15(21)19-17(10-13)27-7-4-8-28-19/h2-3,5-6,9-10H,4,7-8,11-12H2,1H3
InChIKeyUOFSKHVXQZPMGA-UHFFFAOYSA-N
XLogP4.60
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.82
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 119278536
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide
CID 39442295
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-(2-phenoxyethyl)acetamide
CID 31947654
2-amino-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide;hydrochloride
CID 119278535
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(1S)-1-(2,5-difluorophenyl)ethyl]-N-methylacetamide
CID 94045896
3-amino-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119278533
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-cyanophenyl)methyl]-N-methylacetamide
CID 39861213
4-[[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-methylamino]methyl]-N-methylbenzamide
CID 17443282
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-(2-methylphenyl)acetamide
CID 43052335
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 8968921
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
CID 27018713
2-[4-[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]phenyl]-N,N-dimethylacetamide
CID 55798255

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide (CID 55549821) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide is CN(Cc1ccccc1OC(F)(F)F)C(=O)Cc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide?
The InChIKey is UOFSKHVXQZPMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3NO4/c1-25(12-14-5-2-3-6-16(14)29-20(22,23)24)18(26)11-13-9-15(21)19-17(10-13)27-7-4-8-28-19/h2-3,5-6,9-10H,4,7-8,11-12H2,1H3.
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide has a molecular weight of 429.82 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 55549821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).