2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-quinolin-5-ylacetamide

C21H14ClF3N4O2 — CID 57458469

IUPAC2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-quinolin-5-ylacetamide
SMILESO=C(COc1cc(C(F)(F)F)nn1-c1ccccc1Cl)Nc1cccc2ncccc12
InChIInChI=1S/C21H14ClF3N4O2/c22-14-6-1-2-9-17(14)29-20(11-18(28-29)21(23,24)25)31-12-19(30)27-16-8-3-7-15-13(16)5-4-10-26-15/h1-11H,12H2,(H,27,30)
InChIKeyCDAJJXPQTDEUIR-UHFFFAOYSA-N
MW446.82 g/mol
LogP5.11
Rot. Bonds5

About 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-quinolin-5-ylacetamide

2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-quinolin-5-ylacetamide (PubChem CID 57458469) has the molecular formula C21H14ClF3N4O2 and a molecular weight of 446.82 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-quinolin-5-ylacetamide.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-quinolin-5-ylacetamide
PubChem CID57458469
Molecular FormulaC21H14ClF3N4O2
Molecular Weight446.82 g/mol
Exact Mass446.08
IUPAC Name2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-quinolin-5-ylacetamide
SMILESO=C(COc1cc(C(F)(F)F)nn1-c1ccccc1Cl)Nc1cccc2ncccc12
InChIInChI=1S/C21H14ClF3N4O2/c22-14-6-1-2-9-17(14)29-20(11-18(28-29)21(23,24)25)31-12-19(30)27-16-8-3-7-15-13(16)5-4-10-26-15/h1-11H,12H2,(H,27,30)
InChIKeyCDAJJXPQTDEUIR-UHFFFAOYSA-N
XLogP5.11
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.82
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-6-methylbenzoic acid
CID 57458553
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-pyridin-3-ylacetamide
CID 57458479
N-(2-chloro-4-methylphenyl)-2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide
CID 57458383
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-(naphthalen-1-ylmethyl)acetamide
CID 57458468
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-methoxyphenyl)methyl]acetamide
CID 57458282
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
3-[4-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 67337188
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide
CID 57470290
CID 90149290
CID 90149290

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-quinolin-5-ylacetamide?
The IUPAC name of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-quinolin-5-ylacetamide (CID 57458469) is 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-quinolin-5-ylacetamide.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-quinolin-5-ylacetamide?
The canonical SMILES for 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-quinolin-5-ylacetamide is O=C(COc1cc(C(F)(F)F)nn1-c1ccccc1Cl)Nc1cccc2ncccc12.
What is the InChIKey of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-quinolin-5-ylacetamide?
The InChIKey is CDAJJXPQTDEUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4O2/c22-14-6-1-2-9-17(14)29-20(11-18(28-29)21(23,24)25)31-12-19(30)27-16-8-3-7-15-13(16)5-4-10-26-15/h1-11H,12H2,(H,27,30).
What are the key properties of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-quinolin-5-ylacetamide?
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-quinolin-5-ylacetamide has a molecular weight of 446.82 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 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-quinolin-5-ylacetamide is sourced from PubChem (CID 57458469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).