ethyl 4-[4-[3-[N-[(4-fluorophenyl)methyl]-3-phenoxyanilino]propanoyl]piperazin-1-yl]benzoate

C35H36FN3O4 — CID 126695276

IUPACethyl 4-[4-[3-[N-[(4-fluorophenyl)methyl]-3-phenoxyanilino]propanoyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)CCN(Cc3ccc(F)cc3)c3cccc(Oc4ccccc4)c3)CC2)cc1
InChIInChI=1S/C35H36FN3O4/c1-2-42-35(41)28-13-17-30(18-14-28)37-21-23-38(24-22-37)34(40)19-20-39(26-27-11-15-29(36)16-12-27)31-7-6-10-33(25-31)43-32-8-4-3-5-9-32/h3-18,25H,2,19-24,26H2,1H3
InChIKeyQZPYNMNJEWKZBN-UHFFFAOYSA-N
MW581.69 g/mol
LogP6.54
Rot. Bonds11

About ethyl 4-[4-[3-[N-[(4-fluorophenyl)methyl]-3-phenoxyanilino]propanoyl]piperazin-1-yl]benzoate

ethyl 4-[4-[3-[N-[(4-fluorophenyl)methyl]-3-phenoxyanilino]propanoyl]piperazin-1-yl]benzoate (PubChem CID 126695276) has the molecular formula C35H36FN3O4 and a molecular weight of 581.69 g/mol. Its IUPAC name is ethyl 4-[4-[3-[N-[(4-fluorophenyl)methyl]-3-phenoxyanilino]propanoyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[3-[N-[(4-fluorophenyl)methyl]-3-phenoxyanilino]propanoyl]piperazin-1-yl]benzoate
PubChem CID126695276
Molecular FormulaC35H36FN3O4
Molecular Weight581.69 g/mol
Exact Mass581.27
IUPAC Nameethyl 4-[4-[3-[N-[(4-fluorophenyl)methyl]-3-phenoxyanilino]propanoyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)CCN(Cc3ccc(F)cc3)c3cccc(Oc4ccccc4)c3)CC2)cc1
InChIInChI=1S/C35H36FN3O4/c1-2-42-35(41)28-13-17-30(18-14-28)37-21-23-38(24-22-37)34(40)19-20-39(26-27-11-15-29(36)16-12-27)31-7-6-10-33(25-31)43-32-8-4-3-5-9-32/h3-18,25H,2,19-24,26H2,1H3
InChIKeyQZPYNMNJEWKZBN-UHFFFAOYSA-N
XLogP6.54
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.69
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-[3-[N-[(4-fluorophenyl)methyl]-3-phenoxyanilino]propanoyl]piperazin-1-yl]benzoate 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 4-[4-[3-[N-[(4-fluorophenyl)methyl]-3-phenoxyanilino]propanoyl]piperazin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[3-[N-[(4-fluorophenyl)methyl]-3-phenoxyanilino]propanoyl]piperazin-1-yl]benzoate (CID 126695276) is ethyl 4-[4-[3-[N-[(4-fluorophenyl)methyl]-3-phenoxyanilino]propanoyl]piperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[3-[N-[(4-fluorophenyl)methyl]-3-phenoxyanilino]propanoyl]piperazin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[3-[N-[(4-fluorophenyl)methyl]-3-phenoxyanilino]propanoyl]piperazin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCN(C(=O)CCN(Cc3ccc(F)cc3)c3cccc(Oc4ccccc4)c3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[3-[N-[(4-fluorophenyl)methyl]-3-phenoxyanilino]propanoyl]piperazin-1-yl]benzoate?
The InChIKey is QZPYNMNJEWKZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN3O4/c1-2-42-35(41)28-13-17-30(18-14-28)37-21-23-38(24-22-37)34(40)19-20-39(26-27-11-15-29(36)16-12-27)31-7-6-10-33(25-31)43-32-8-4-3-5-9-32/h3-18,25H,2,19-24,26H2,1H3.
What are the key properties of ethyl 4-[4-[3-[N-[(4-fluorophenyl)methyl]-3-phenoxyanilino]propanoyl]piperazin-1-yl]benzoate?
ethyl 4-[4-[3-[N-[(4-fluorophenyl)methyl]-3-phenoxyanilino]propanoyl]piperazin-1-yl]benzoate has a molecular weight of 581.69 g/mol, XLogP of 6.54, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[3-[N-[(4-fluorophenyl)methyl]-3-phenoxyanilino]propanoyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 126695276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).