N-(4-acetamido-3-methylphenyl)-2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide

C21H20ClF3N4O3 — CID 89267845

IUPACN-(4-acetamido-3-methylphenyl)-2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide
SMILESCC(=O)Nc1ccc(NC(=O)COc2cc(C(F)(F)F)nn2C2=CC=CCC2Cl)cc1C
InChIInChI=1S/C21H20ClF3N4O3/c1-12-9-14(7-8-16(12)26-13(2)30)27-19(31)11-32-20-10-18(21(23,24)25)28-29(20)17-6-4-3-5-15(17)22/h3-4,6-10,15H,5,11H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyJCDQZMBRRDIRGB-UHFFFAOYSA-N
MW468.86 g/mol
LogP4.59
Rot. Bonds6

About N-(4-acetamido-3-methylphenyl)-2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide

N-(4-acetamido-3-methylphenyl)-2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide (PubChem CID 89267845) has the molecular formula C21H20ClF3N4O3 and a molecular weight of 468.86 g/mol. Its IUPAC name is N-(4-acetamido-3-methylphenyl)-2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide.

Molecular Properties

Compound NameN-(4-acetamido-3-methylphenyl)-2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide
PubChem CID89267845
Molecular FormulaC21H20ClF3N4O3
Molecular Weight468.86 g/mol
Exact Mass468.12
IUPAC NameN-(4-acetamido-3-methylphenyl)-2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide
SMILESCC(=O)Nc1ccc(NC(=O)COc2cc(C(F)(F)F)nn2C2=CC=CCC2Cl)cc1C
InChIInChI=1S/C21H20ClF3N4O3/c1-12-9-14(7-8-16(12)26-13(2)30)27-19(31)11-32-20-10-18(21(23,24)25)28-29(20)17-6-4-3-5-15(17)22/h3-4,6-10,15H,5,11H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyJCDQZMBRRDIRGB-UHFFFAOYSA-N
XLogP4.59
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.86
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetamido-3-methylphenyl)-2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide?
The IUPAC name of N-(4-acetamido-3-methylphenyl)-2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide (CID 89267845) is N-(4-acetamido-3-methylphenyl)-2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide.
What is the SMILES notation for N-(4-acetamido-3-methylphenyl)-2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide?
The canonical SMILES for N-(4-acetamido-3-methylphenyl)-2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide is CC(=O)Nc1ccc(NC(=O)COc2cc(C(F)(F)F)nn2C2=CC=CCC2Cl)cc1C.
What is the InChIKey of N-(4-acetamido-3-methylphenyl)-2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide?
The InChIKey is JCDQZMBRRDIRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O3/c1-12-9-14(7-8-16(12)26-13(2)30)27-19(31)11-32-20-10-18(21(23,24)25)28-29(20)17-6-4-3-5-15(17)22/h3-4,6-10,15H,5,11H2,1-2H3,(H,26,30)(H,27,31).
What are the key properties of N-(4-acetamido-3-methylphenyl)-2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide?
N-(4-acetamido-3-methylphenyl)-2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide has a molecular weight of 468.86 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamido-3-methylphenyl)-2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide is sourced from PubChem (CID 89267845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).