[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate

C18H20F3N3O4 — CID 55312409

IUPAC[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCCOc1ccc(CN(C)C(=O)COC(=O)Cn2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H20F3N3O4/c1-3-27-14-6-4-13(5-7-14)10-23(2)16(25)12-28-17(26)11-24-9-8-15(22-24)18(19,20)21/h4-9H,3,10-12H2,1-2H3
InChIKeyKWXMINGKPFWCBX-UHFFFAOYSA-N
MW399.37 g/mol
LogP2.50
Rot. Bonds8

About [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate

[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate (PubChem CID 55312409) has the molecular formula C18H20F3N3O4 and a molecular weight of 399.37 g/mol. Its IUPAC name is [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Name[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
PubChem CID55312409
Molecular FormulaC18H20F3N3O4
Molecular Weight399.37 g/mol
Exact Mass399.14
IUPAC Name[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCCOc1ccc(CN(C)C(=O)COC(=O)Cn2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H20F3N3O4/c1-3-27-14-6-4-13(5-7-14)10-23(2)16(25)12-28-17(26)11-24-9-8-15(22-24)18(19,20)21/h4-9H,3,10-12H2,1-2H3
InChIKeyKWXMINGKPFWCBX-UHFFFAOYSA-N
XLogP2.50
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate (CID 55312409) is [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate is CCOc1ccc(CN(C)C(=O)COC(=O)Cn2ccc(C(F)(F)F)n2)cc1.
What is the InChIKey of [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate?
The InChIKey is KWXMINGKPFWCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O4/c1-3-27-14-6-4-13(5-7-14)10-23(2)16(25)12-28-17(26)11-24-9-8-15(22-24)18(19,20)21/h4-9H,3,10-12H2,1-2H3.
What are the key properties of [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate?
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 399.37 g/mol, XLogP of 2.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 55312409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).