ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]benzoate

C20H19F6NO4 — CID 23378813

IUPACethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]benzoate
SMILESCCOC(=O)c1cccc(N(Cc2cccc(OC(F)(F)F)c2)CC(O)C(F)(F)F)c1
InChIInChI=1S/C20H19F6NO4/c1-2-30-18(29)14-6-4-7-15(10-14)27(12-17(28)19(21,22)23)11-13-5-3-8-16(9-13)31-20(24,25)26/h3-10,17,28H,2,11-12H2,1H3
InChIKeyGDFQMTFXQVUATD-UHFFFAOYSA-N
MW451.36 g/mol
LogP4.69
Rot. Bonds8

About ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]benzoate

ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]benzoate (PubChem CID 23378813) has the molecular formula C20H19F6NO4 and a molecular weight of 451.36 g/mol. Its IUPAC name is ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]benzoate
PubChem CID23378813
Molecular FormulaC20H19F6NO4
Molecular Weight451.36 g/mol
Exact Mass451.12
IUPAC Nameethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]benzoate
SMILESCCOC(=O)c1cccc(N(Cc2cccc(OC(F)(F)F)c2)CC(O)C(F)(F)F)c1
InChIInChI=1S/C20H19F6NO4/c1-2-30-18(29)14-6-4-7-15(10-14)27(12-17(28)19(21,22)23)11-13-5-3-8-16(9-13)31-20(24,25)26/h3-10,17,28H,2,11-12H2,1H3
InChIKeyGDFQMTFXQVUATD-UHFFFAOYSA-N
XLogP4.69
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.36
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]benzoate?
The IUPAC name of ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]benzoate (CID 23378813) is ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]benzoate?
The canonical SMILES for ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]benzoate is CCOC(=O)c1cccc(N(Cc2cccc(OC(F)(F)F)c2)CC(O)C(F)(F)F)c1.
What is the InChIKey of ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]benzoate?
The InChIKey is GDFQMTFXQVUATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6NO4/c1-2-30-18(29)14-6-4-7-15(10-14)27(12-17(28)19(21,22)23)11-13-5-3-8-16(9-13)31-20(24,25)26/h3-10,17,28H,2,11-12H2,1H3.
What are the key properties of ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]benzoate?
ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]benzoate has a molecular weight of 451.36 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3,3,3-trifluoro-2-hydroxypropyl)-[[3-(trifluoromethoxy)phenyl]methyl]amino]benzoate is sourced from PubChem (CID 23378813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).