methyl 3-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]phenyl]propanoate

C24H28F3N3O3 — CID 14209770

IUPACmethyl 3-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(NC(=O)CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C24H28F3N3O3/c1-33-23(32)10-7-18-5-8-20(9-6-18)28-22(31)11-12-29-13-15-30(16-14-29)21-4-2-3-19(17-21)24(25,26)27/h2-6,8-9,17H,7,10-16H2,1H3,(H,28,31)
InChIKeyDHGUHHYWCRPWQQ-UHFFFAOYSA-N
MW463.50 g/mol
LogP3.96
Rot. Bonds8

About methyl 3-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]phenyl]propanoate

methyl 3-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]phenyl]propanoate (PubChem CID 14209770) has the molecular formula C24H28F3N3O3 and a molecular weight of 463.50 g/mol. Its IUPAC name is methyl 3-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]phenyl]propanoate
PubChem CID14209770
Molecular FormulaC24H28F3N3O3
Molecular Weight463.50 g/mol
Exact Mass463.21
IUPAC Namemethyl 3-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(NC(=O)CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C24H28F3N3O3/c1-33-23(32)10-7-18-5-8-20(9-6-18)28-22(31)11-12-29-13-15-30(16-14-29)21-4-2-3-19(17-21)24(25,26)27/h2-6,8-9,17H,7,10-16H2,1H3,(H,28,31)
InChIKeyDHGUHHYWCRPWQQ-UHFFFAOYSA-N
XLogP3.96
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]phenyl]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 methyl 3-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]phenyl]propanoate (CID 14209770) is methyl 3-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]phenyl]propanoate is COC(=O)CCc1ccc(NC(=O)CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of methyl 3-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]phenyl]propanoate?
The InChIKey is DHGUHHYWCRPWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O3/c1-33-23(32)10-7-18-5-8-20(9-6-18)28-22(31)11-12-29-13-15-30(16-14-29)21-4-2-3-19(17-21)24(25,26)27/h2-6,8-9,17H,7,10-16H2,1H3,(H,28,31).
What are the key properties of methyl 3-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]phenyl]propanoate?
methyl 3-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]phenyl]propanoate has a molecular weight of 463.50 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoylamino]phenyl]propanoate is sourced from PubChem (CID 14209770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).