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

C21H23F3N2O3 — CID 91162308

IUPACethyl 2-[[2-[methyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CN(C)Cc1ccc(-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H23F3N2O3/c1-3-29-20(28)12-25-19(27)14-26(2)13-15-8-10-16(11-9-15)17-6-4-5-7-18(17)21(22,23)24/h4-11H,3,12-14H2,1-2H3,(H,25,27)
InChIKeyKZXSYBQHMSSLLH-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.48
Rot. Bonds8

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

ethyl 2-[[2-[methyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetyl]amino]acetate (PubChem CID 91162308) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is ethyl 2-[[2-[methyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[methyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetyl]amino]acetate
PubChem CID91162308
Molecular FormulaC21H23F3N2O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC Nameethyl 2-[[2-[methyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CN(C)Cc1ccc(-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H23F3N2O3/c1-3-29-20(28)12-25-19(27)14-26(2)13-15-8-10-16(11-9-15)17-6-4-5-7-18(17)21(22,23)24/h4-11H,3,12-14H2,1-2H3,(H,25,27)
InChIKeyKZXSYBQHMSSLLH-UHFFFAOYSA-N
XLogP3.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[methyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[methyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetyl]amino]acetate (CID 91162308) is ethyl 2-[[2-[methyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[methyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[methyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetyl]amino]acetate is CCOC(=O)CNC(=O)CN(C)Cc1ccc(-c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[[2-[methyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetyl]amino]acetate?
The InChIKey is KZXSYBQHMSSLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3/c1-3-29-20(28)12-25-19(27)14-26(2)13-15-8-10-16(11-9-15)17-6-4-5-7-18(17)21(22,23)24/h4-11H,3,12-14H2,1-2H3,(H,25,27).
What are the key properties of ethyl 2-[[2-[methyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetyl]amino]acetate?
ethyl 2-[[2-[methyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetyl]amino]acetate has a molecular weight of 408.42 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[methyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 91162308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).