methyl (2S)-2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-2-phenylacetate

C21H17ClF3N3O4 — CID 57458466

IUPACmethyl (2S)-2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C21H17ClF3N3O4/c1-31-20(30)19(13-7-3-2-4-8-13)26-17(29)12-32-18-11-16(21(23,24)25)27-28(18)15-10-6-5-9-14(15)22/h2-11,19H,12H2,1H3,(H,26,29)/t19-/m0/s1
InChIKeyGCLQPFFAPAYBMG-IBGZPJMESA-N
MW467.83 g/mol
LogP3.95
Rot. Bonds7

About methyl (2S)-2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-2-phenylacetate

methyl (2S)-2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-2-phenylacetate (PubChem CID 57458466) has the molecular formula C21H17ClF3N3O4 and a molecular weight of 467.83 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-2-phenylacetate
PubChem CID57458466
Molecular FormulaC21H17ClF3N3O4
Molecular Weight467.83 g/mol
Exact Mass467.09
IUPAC Namemethyl (2S)-2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C21H17ClF3N3O4/c1-31-20(30)19(13-7-3-2-4-8-13)26-17(29)12-32-18-11-16(21(23,24)25)27-28(18)15-10-6-5-9-14(15)22/h2-11,19H,12H2,1H3,(H,26,29)/t19-/m0/s1
InChIKeyGCLQPFFAPAYBMG-IBGZPJMESA-N
XLogP3.95
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.83
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-2-phenylacetate (CID 57458466) is methyl (2S)-2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-2-phenylacetate is COC(=O)[C@@H](NC(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1Cl)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-2-phenylacetate?
The InChIKey is GCLQPFFAPAYBMG-IBGZPJMESA-N. The full InChI is InChI=1S/C21H17ClF3N3O4/c1-31-20(30)19(13-7-3-2-4-8-13)26-17(29)12-32-18-11-16(21(23,24)25)27-28(18)15-10-6-5-9-14(15)22/h2-11,19H,12H2,1H3,(H,26,29)/t19-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-2-phenylacetate?
methyl (2S)-2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-2-phenylacetate has a molecular weight of 467.83 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-2-phenylacetate is sourced from PubChem (CID 57458466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).