methyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate

C22H24F3NO3 — CID 58149048

IUPACmethyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate
SMILESCCN(Cc1cc(C)ccc1-c1cc(CC(=O)OC)cc(C(F)(F)F)c1)C(C)=O
InChIInChI=1S/C22H24F3NO3/c1-5-26(15(3)27)13-18-8-14(2)6-7-20(18)17-9-16(11-21(28)29-4)10-19(12-17)22(23,24)25/h6-10,12H,5,11,13H2,1-4H3
InChIKeyZYNYWCSRDADJNA-UHFFFAOYSA-N
MW407.43 g/mol
LogP4.76
Rot. Bonds6

About methyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate

methyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate (PubChem CID 58149048) has the molecular formula C22H24F3NO3 and a molecular weight of 407.43 g/mol. Its IUPAC name is methyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate
PubChem CID58149048
Molecular FormulaC22H24F3NO3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC Namemethyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate
SMILESCCN(Cc1cc(C)ccc1-c1cc(CC(=O)OC)cc(C(F)(F)F)c1)C(C)=O
InChIInChI=1S/C22H24F3NO3/c1-5-26(15(3)27)13-18-8-14(2)6-7-20(18)17-9-16(11-21(28)29-4)10-19(12-17)22(23,24)25/h6-10,12H,5,11,13H2,1-4H3
InChIKeyZYNYWCSRDADJNA-UHFFFAOYSA-N
XLogP4.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate (CID 58149048) is methyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate is CCN(Cc1cc(C)ccc1-c1cc(CC(=O)OC)cc(C(F)(F)F)c1)C(C)=O.
What is the InChIKey of methyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate?
The InChIKey is ZYNYWCSRDADJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO3/c1-5-26(15(3)27)13-18-8-14(2)6-7-20(18)17-9-16(11-21(28)29-4)10-19(12-17)22(23,24)25/h6-10,12H,5,11,13H2,1-4H3.
What are the key properties of methyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate?
methyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate has a molecular weight of 407.43 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 58149048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).