2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide

C21H19ClF3N3O3 — CID 57458363

IUPAC2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide
SMILESCOc1cccc([C@@H](C)NC(=O)COc2cc(C(F)(F)F)nn2-c2ccccc2Cl)c1
InChIInChI=1S/C21H19ClF3N3O3/c1-13(14-6-5-7-15(10-14)30-2)26-19(29)12-31-20-11-18(21(23,24)25)27-28(20)17-9-4-3-8-16(17)22/h3-11,13H,12H2,1-2H3,(H,26,29)/t13-/m1/s1
InChIKeyFJEFVLXSYAYMJX-CYBMUJFWSA-N
MW453.85 g/mol
LogP4.81
Rot. Bonds7

About 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide

2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide (PubChem CID 57458363) has the molecular formula C21H19ClF3N3O3 and a molecular weight of 453.85 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide
PubChem CID57458363
Molecular FormulaC21H19ClF3N3O3
Molecular Weight453.85 g/mol
Exact Mass453.11
IUPAC Name2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide
SMILESCOc1cccc([C@@H](C)NC(=O)COc2cc(C(F)(F)F)nn2-c2ccccc2Cl)c1
InChIInChI=1S/C21H19ClF3N3O3/c1-13(14-6-5-7-15(10-14)30-2)26-19(29)12-31-20-11-18(21(23,24)25)27-28(20)17-9-4-3-8-16(17)22/h3-11,13H,12H2,1-2H3,(H,26,29)/t13-/m1/s1
InChIKeyFJEFVLXSYAYMJX-CYBMUJFWSA-N
XLogP4.81
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.85
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide (CID 57458363) is 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide is COc1cccc([C@@H](C)NC(=O)COc2cc(C(F)(F)F)nn2-c2ccccc2Cl)c1.
What is the InChIKey of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide?
The InChIKey is FJEFVLXSYAYMJX-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19ClF3N3O3/c1-13(14-6-5-7-15(10-14)30-2)26-19(29)12-31-20-11-18(21(23,24)25)27-28(20)17-9-4-3-8-16(17)22/h3-11,13H,12H2,1-2H3,(H,26,29)/t13-/m1/s1.
What are the key properties of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide?
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide has a molecular weight of 453.85 g/mol, XLogP of 4.81, 7 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-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 57458363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).