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

C21H13ClF9N3O3 — CID 57458369

IUPAC2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide
SMILESO=C(COc1cc(C(F)(F)F)nn1-c1ccccc1Cl)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C21H13ClF9N3O3/c22-13-3-1-2-4-14(13)34-17(9-15(33-34)19(23,24)25)37-10-16(35)32-12-7-5-11(6-8-12)18(36,20(26,27)28)21(29,30)31/h1-9,36H,10H2,(H,32,35)
InChIKeyQLNFVLFOTIINLU-UHFFFAOYSA-N
MW561.79 g/mol
LogP5.87
Rot. Bonds6

About 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

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 (PubChem CID 57458369) has the molecular formula C21H13ClF9N3O3 and a molecular weight of 561.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide
PubChem CID57458369
Molecular FormulaC21H13ClF9N3O3
Molecular Weight561.79 g/mol
Exact Mass561.05
IUPAC Name2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]acetamide
SMILESO=C(COc1cc(C(F)(F)F)nn1-c1ccccc1Cl)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C21H13ClF9N3O3/c22-13-3-1-2-4-14(13)34-17(9-15(33-34)19(23,24)25)37-10-16(35)32-12-7-5-11(6-8-12)18(36,20(26,27)28)21(29,30)31/h1-9,36H,10H2,(H,32,35)
InChIKeyQLNFVLFOTIINLU-UHFFFAOYSA-N
XLogP5.87
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.79
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 57458428
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-(2,6-dimethylphenyl)acetamide
CID 57458370
N-(2-chloro-4-methylphenyl)-2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide
CID 57458383
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide
CID 57470290
CID 90149290
CID 90149290
2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-4-fluorobenzoic acid
CID 57458592
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(5-methoxy-2-methylphenyl)acetamide
CID 57458246
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(3-hydroxycyclohepta-1,3,4,6-tetraen-1-yl)acetamide
CID 176530354
2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-6-methylbenzoic acid
CID 57458553

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(COc1cc(C(F)(F)F)nn1-c1ccccc1Cl)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is QLNFVLFOTIINLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF9N3O3/c22-13-3-1-2-4-14(13)34-17(9-15(33-34)19(23,24)25)37-10-16(35)32-12-7-5-11(6-8-12)18(36,20(26,27)28)21(29,30)31/h1-9,36H,10H2,(H,32,35).
What are the key properties of 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?
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 has a molecular weight of 561.79 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57458369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).