2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(3-chloro-4-hydroxyphenyl)acetamide

C18H14Cl2F3N3O3 — CID 89267938

IUPAC2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(3-chloro-4-hydroxyphenyl)acetamide
SMILESO=C(COc1cc(C(F)(F)F)nn1C1=CC=CCC1Cl)Nc1ccc(O)c(Cl)c1
InChIInChI=1S/C18H14Cl2F3N3O3/c19-11-3-1-2-4-13(11)26-17(8-15(25-26)18(21,22)23)29-9-16(28)24-10-5-6-14(27)12(20)7-10/h1-2,4-8,11,27H,3,9H2,(H,24,28)
InChIKeyIFCHDUCSLAPIJS-UHFFFAOYSA-N
MW448.23 g/mol
LogP4.69
Rot. Bonds5

About 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(3-chloro-4-hydroxyphenyl)acetamide

2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(3-chloro-4-hydroxyphenyl)acetamide (PubChem CID 89267938) has the molecular formula C18H14Cl2F3N3O3 and a molecular weight of 448.23 g/mol. Its IUPAC name is 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(3-chloro-4-hydroxyphenyl)acetamide.

Molecular Properties

Compound Name2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(3-chloro-4-hydroxyphenyl)acetamide
PubChem CID89267938
Molecular FormulaC18H14Cl2F3N3O3
Molecular Weight448.23 g/mol
Exact Mass447.04
IUPAC Name2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(3-chloro-4-hydroxyphenyl)acetamide
SMILESO=C(COc1cc(C(F)(F)F)nn1C1=CC=CCC1Cl)Nc1ccc(O)c(Cl)c1
InChIInChI=1S/C18H14Cl2F3N3O3/c19-11-3-1-2-4-13(11)26-17(8-15(25-26)18(21,22)23)29-9-16(28)24-10-5-6-14(27)12(20)7-10/h1-2,4-8,11,27H,3,9H2,(H,24,28)
InChIKeyIFCHDUCSLAPIJS-UHFFFAOYSA-N
XLogP4.69
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.23
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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-[4-(difluoromethoxy)phenyl]acetamide
CID 89267935
N-(4-acetamido-3-methylphenyl)-2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide
CID 89267845
N-(3-tert-butylphenyl)-2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide
CID 89267855
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
5-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-2-hydroxybenzoic acid
CID 59240271
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-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide
CID 57458369
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-pyridin-3-ylacetamide
CID 57458479
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 57458538
methyl 3-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate
CID 89267882

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(3-chloro-4-hydroxyphenyl)acetamide?
The IUPAC name of 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(3-chloro-4-hydroxyphenyl)acetamide (CID 89267938) is 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(3-chloro-4-hydroxyphenyl)acetamide.
What is the SMILES notation for 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(3-chloro-4-hydroxyphenyl)acetamide?
The canonical SMILES for 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(3-chloro-4-hydroxyphenyl)acetamide is O=C(COc1cc(C(F)(F)F)nn1C1=CC=CCC1Cl)Nc1ccc(O)c(Cl)c1.
What is the InChIKey of 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(3-chloro-4-hydroxyphenyl)acetamide?
The InChIKey is IFCHDUCSLAPIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F3N3O3/c19-11-3-1-2-4-13(11)26-17(8-15(25-26)18(21,22)23)29-9-16(28)24-10-5-6-14(27)12(20)7-10/h1-2,4-8,11,27H,3,9H2,(H,24,28).
What are the key properties of 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(3-chloro-4-hydroxyphenyl)acetamide?
2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(3-chloro-4-hydroxyphenyl)acetamide has a molecular weight of 448.23 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(3-chloro-4-hydroxyphenyl)acetamide is sourced from PubChem (CID 89267938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).