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

C35H36FN3O3 — CID 127033700

IUPACethyl 4-[4-[3-[N-[(4-fluorophenyl)methyl]-3-phenylanilino]propanoyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)CCN(Cc3ccc(F)cc3)c3cccc(-c4ccccc4)c3)CC2)cc1
InChIInChI=1S/C35H36FN3O3/c1-2-42-35(41)29-13-17-32(18-14-29)37-21-23-38(24-22-37)34(40)19-20-39(26-27-11-15-31(36)16-12-27)33-10-6-9-30(25-33)28-7-4-3-5-8-28/h3-18,25H,2,19-24,26H2,1H3
InChIKeyYITQEKGGKJPJEB-UHFFFAOYSA-N
MW565.69 g/mol
LogP6.41
Rot. Bonds10

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

ethyl 4-[4-[3-[N-[(4-fluorophenyl)methyl]-3-phenylanilino]propanoyl]piperazin-1-yl]benzoate (PubChem CID 127033700) has the molecular formula C35H36FN3O3 and a molecular weight of 565.69 g/mol. Its IUPAC name is ethyl 4-[4-[3-[N-[(4-fluorophenyl)methyl]-3-phenylanilino]propanoyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[3-[N-[(4-fluorophenyl)methyl]-3-phenylanilino]propanoyl]piperazin-1-yl]benzoate
PubChem CID127033700
Molecular FormulaC35H36FN3O3
Molecular Weight565.69 g/mol
Exact Mass565.27
IUPAC Nameethyl 4-[4-[3-[N-[(4-fluorophenyl)methyl]-3-phenylanilino]propanoyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)CCN(Cc3ccc(F)cc3)c3cccc(-c4ccccc4)c3)CC2)cc1
InChIInChI=1S/C35H36FN3O3/c1-2-42-35(41)29-13-17-32(18-14-29)37-21-23-38(24-22-37)34(40)19-20-39(26-27-11-15-31(36)16-12-27)33-10-6-9-30(25-33)28-7-4-3-5-8-28/h3-18,25H,2,19-24,26H2,1H3
InChIKeyYITQEKGGKJPJEB-UHFFFAOYSA-N
XLogP6.41
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.69
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-[N-[(4-fluorophenyl)methyl]-3-phenylanilino]propanoyl]piperazin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[3-[N-[(4-fluorophenyl)methyl]-3-phenylanilino]propanoyl]piperazin-1-yl]benzoate (CID 127033700) is ethyl 4-[4-[3-[N-[(4-fluorophenyl)methyl]-3-phenylanilino]propanoyl]piperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[3-[N-[(4-fluorophenyl)methyl]-3-phenylanilino]propanoyl]piperazin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[3-[N-[(4-fluorophenyl)methyl]-3-phenylanilino]propanoyl]piperazin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCN(C(=O)CCN(Cc3ccc(F)cc3)c3cccc(-c4ccccc4)c3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[3-[N-[(4-fluorophenyl)methyl]-3-phenylanilino]propanoyl]piperazin-1-yl]benzoate?
The InChIKey is YITQEKGGKJPJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN3O3/c1-2-42-35(41)29-13-17-32(18-14-29)37-21-23-38(24-22-37)34(40)19-20-39(26-27-11-15-31(36)16-12-27)33-10-6-9-30(25-33)28-7-4-3-5-8-28/h3-18,25H,2,19-24,26H2,1H3.
What are the key properties of ethyl 4-[4-[3-[N-[(4-fluorophenyl)methyl]-3-phenylanilino]propanoyl]piperazin-1-yl]benzoate?
ethyl 4-[4-[3-[N-[(4-fluorophenyl)methyl]-3-phenylanilino]propanoyl]piperazin-1-yl]benzoate has a molecular weight of 565.69 g/mol, XLogP of 6.41, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[3-[N-[(4-fluorophenyl)methyl]-3-phenylanilino]propanoyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 127033700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).