N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]acetamide

C19H16ClF3N2O5 — CID 55521371

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CNc1cc(Cl)ccc1OCC(F)(F)F)OCO2
InChIInChI=1S/C19H16ClF3N2O5/c1-10(26)12-5-16-17(30-9-29-16)6-13(12)25-18(27)7-24-14-4-11(20)2-3-15(14)28-8-19(21,22)23/h2-6,24H,7-9H2,1H3,(H,25,27)
InChIKeyINXUPYHPCAHUSQ-UHFFFAOYSA-N
MW444.79 g/mol
LogP4.26
Rot. Bonds7

About N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]acetamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]acetamide (PubChem CID 55521371) has the molecular formula C19H16ClF3N2O5 and a molecular weight of 444.79 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]acetamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]acetamide
PubChem CID55521371
Molecular FormulaC19H16ClF3N2O5
Molecular Weight444.79 g/mol
Exact Mass444.07
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CNc1cc(Cl)ccc1OCC(F)(F)F)OCO2
InChIInChI=1S/C19H16ClF3N2O5/c1-10(26)12-5-16-17(30-9-29-16)6-13(12)25-18(27)7-24-14-4-11(20)2-3-15(14)28-8-19(21,22)23/h2-6,24H,7-9H2,1H3,(H,25,27)
InChIKeyINXUPYHPCAHUSQ-UHFFFAOYSA-N
XLogP4.26
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.79
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]-N-(2-methoxyphenyl)acetamide
CID 33482506
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-methoxyanilino)acetamide
CID 9345383
2-[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 31697715
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)acetamide
CID 18076767
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-tert-butylphenoxy)acetamide
CID 32996399
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-chloro-2-fluorobenzamide
CID 18089901
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(2-methylphenyl)acetamide
CID 30473976
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-methoxy-4-methylphenoxy)acetamide
CID 18170344
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2,5-dimethylphenoxy)acetamide
CID 18170352
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-bromo-4-fluorophenoxy)acetamide
CID 29242319
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7506095
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 18076874

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]acetamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]acetamide (CID 55521371) is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]acetamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]acetamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]acetamide is CC(=O)c1cc2c(cc1NC(=O)CNc1cc(Cl)ccc1OCC(F)(F)F)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]acetamide?
The InChIKey is INXUPYHPCAHUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2O5/c1-10(26)12-5-16-17(30-9-29-16)6-13(12)25-18(27)7-24-14-4-11(20)2-3-15(14)28-8-19(21,22)23/h2-6,24H,7-9H2,1H3,(H,25,27).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]acetamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]acetamide has a molecular weight of 444.79 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[5-chloro-2-(2,2,2-trifluoroethoxy)anilino]acetamide is sourced from PubChem (CID 55521371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).