ethyl 3-(4-ethoxyphenyl)-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate

C24H28F3NO4 — CID 170431737

IUPACethyl 3-(4-ethoxyphenyl)-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate
SMILESCCOC(=O)CC(c1ccc(OCC)cc1)N1CCCC1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H28F3NO4/c1-3-30-19-11-7-18(8-12-19)22(16-23(29)31-4-2)28-15-5-6-21(28)17-9-13-20(14-10-17)32-24(25,26)27/h7-14,21-22H,3-6,15-16H2,1-2H3
InChIKeyGUBJAUMFGIGBSN-UHFFFAOYSA-N
MW451.49 g/mol
LogP5.82
Rot. Bonds9

About ethyl 3-(4-ethoxyphenyl)-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate

ethyl 3-(4-ethoxyphenyl)-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate (PubChem CID 170431737) has the molecular formula C24H28F3NO4 and a molecular weight of 451.49 g/mol. Its IUPAC name is ethyl 3-(4-ethoxyphenyl)-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-ethoxyphenyl)-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate
PubChem CID170431737
Molecular FormulaC24H28F3NO4
Molecular Weight451.49 g/mol
Exact Mass451.20
IUPAC Nameethyl 3-(4-ethoxyphenyl)-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate
SMILESCCOC(=O)CC(c1ccc(OCC)cc1)N1CCCC1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H28F3NO4/c1-3-30-19-11-7-18(8-12-19)22(16-23(29)31-4-2)28-15-5-6-21(28)17-9-13-20(14-10-17)32-24(25,26)27/h7-14,21-22H,3-6,15-16H2,1-2H3
InChIKeyGUBJAUMFGIGBSN-UHFFFAOYSA-N
XLogP5.82
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.49
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-(4-ethoxyphenyl)-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-ethoxyphenyl)-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate?
The IUPAC name of ethyl 3-(4-ethoxyphenyl)-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate (CID 170431737) is ethyl 3-(4-ethoxyphenyl)-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-(4-ethoxyphenyl)-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate?
The canonical SMILES for ethyl 3-(4-ethoxyphenyl)-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate is CCOC(=O)CC(c1ccc(OCC)cc1)N1CCCC1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of ethyl 3-(4-ethoxyphenyl)-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate?
The InChIKey is GUBJAUMFGIGBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO4/c1-3-30-19-11-7-18(8-12-19)22(16-23(29)31-4-2)28-15-5-6-21(28)17-9-13-20(14-10-17)32-24(25,26)27/h7-14,21-22H,3-6,15-16H2,1-2H3.
What are the key properties of ethyl 3-(4-ethoxyphenyl)-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate?
ethyl 3-(4-ethoxyphenyl)-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate has a molecular weight of 451.49 g/mol, XLogP of 5.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-ethoxyphenyl)-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate is sourced from PubChem (CID 170431737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).