N-(3-tert-butylphenyl)-2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide

C22H23ClF3N3O2 — CID 89267855

IUPACN-(3-tert-butylphenyl)-2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide
SMILESCC(C)(C)c1cccc(NC(=O)COc2cc(C(F)(F)F)nn2C2=CC=CCC2Cl)c1
InChIInChI=1S/C22H23ClF3N3O2/c1-21(2,3)14-7-6-8-15(11-14)27-19(30)13-31-20-12-18(22(24,25)26)28-29(20)17-10-5-4-9-16(17)23/h4-8,10-12,16H,9,13H2,1-3H3,(H,27,30)
InChIKeyUIUGSIKUEJUODK-UHFFFAOYSA-N
MW453.89 g/mol
LogP5.63
Rot. Bonds5

About N-(3-tert-butylphenyl)-2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide

N-(3-tert-butylphenyl)-2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide (PubChem CID 89267855) has the molecular formula C22H23ClF3N3O2 and a molecular weight of 453.89 g/mol. Its IUPAC name is N-(3-tert-butylphenyl)-2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide.

Molecular Properties

Compound NameN-(3-tert-butylphenyl)-2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide
PubChem CID89267855
Molecular FormulaC22H23ClF3N3O2
Molecular Weight453.89 g/mol
Exact Mass453.14
IUPAC NameN-(3-tert-butylphenyl)-2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide
SMILESCC(C)(C)c1cccc(NC(=O)COc2cc(C(F)(F)F)nn2C2=CC=CCC2Cl)c1
InChIInChI=1S/C22H23ClF3N3O2/c1-21(2,3)14-7-6-8-15(11-14)27-19(30)13-31-20-12-18(22(24,25)26)28-29(20)17-10-5-4-9-16(17)23/h4-8,10-12,16H,9,13H2,1-3H3,(H,27,30)
InChIKeyUIUGSIKUEJUODK-UHFFFAOYSA-N
XLogP5.63
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.89
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(3-chloro-4-hydroxyphenyl)acetamide
CID 89267938
N-(4-acetamido-3-methylphenyl)-2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide
CID 89267845
2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(difluoromethoxy)phenyl]acetamide
CID 89267935
2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]acetamide
CID 89267801
2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 89267804
(2S)-2-[[2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-4-phenylbutanoic acid
CID 89267857
methyl 3-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate
CID 89267882
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-pyridin-3-ylacetamide
CID 57458479
1-(6-chlorocyclohexa-1,3-dien-1-yl)-5-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
CID 89267791
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 57458428
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(2,6-dimethylphenyl)acetamide
CID 57458370
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide
CID 57458369

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butylphenyl)-2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide?
The IUPAC name of N-(3-tert-butylphenyl)-2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide (CID 89267855) is N-(3-tert-butylphenyl)-2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide.
What is the SMILES notation for N-(3-tert-butylphenyl)-2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide?
The canonical SMILES for N-(3-tert-butylphenyl)-2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide is CC(C)(C)c1cccc(NC(=O)COc2cc(C(F)(F)F)nn2C2=CC=CCC2Cl)c1.
What is the InChIKey of N-(3-tert-butylphenyl)-2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide?
The InChIKey is UIUGSIKUEJUODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N3O2/c1-21(2,3)14-7-6-8-15(11-14)27-19(30)13-31-20-12-18(22(24,25)26)28-29(20)17-10-5-4-9-16(17)23/h4-8,10-12,16H,9,13H2,1-3H3,(H,27,30).
What are the key properties of N-(3-tert-butylphenyl)-2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide?
N-(3-tert-butylphenyl)-2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide has a molecular weight of 453.89 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butylphenyl)-2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide is sourced from PubChem (CID 89267855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).