[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] acetate

C30H35F2N3O2 — CID 44580718

IUPAC[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] acetate
SMILESCC(=O)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C30H35F2N3O2/c1-24(36)37-30(25-6-3-2-4-7-25)16-19-34-22-20-33(21-23-34)17-5-18-35(28-12-8-26(31)9-13-28)29-14-10-27(32)11-15-29/h2-4,6-15,30H,5,16-23H2,1H3
InChIKeyBOLNQVYXWUWJJK-UHFFFAOYSA-N
MW507.63 g/mol
LogP5.81
Rot. Bonds11

About [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] acetate

[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] acetate (PubChem CID 44580718) has the molecular formula C30H35F2N3O2 and a molecular weight of 507.63 g/mol. Its IUPAC name is [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] acetate.

Molecular Properties

Compound Name[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] acetate
PubChem CID44580718
Molecular FormulaC30H35F2N3O2
Molecular Weight507.63 g/mol
Exact Mass507.27
IUPAC Name[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] acetate
SMILESCC(=O)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C30H35F2N3O2/c1-24(36)37-30(25-6-3-2-4-7-25)16-19-34-22-20-33(21-23-34)17-5-18-35(28-12-8-26(31)9-13-28)29-14-10-27(32)11-15-29/h2-4,6-15,30H,5,16-23H2,1H3
InChIKeyBOLNQVYXWUWJJK-UHFFFAOYSA-N
XLogP5.81
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] acetate?
The IUPAC name of [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] acetate (CID 44580718) is [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] acetate.
What is the SMILES notation for [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] acetate?
The canonical SMILES for [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] acetate is CC(=O)OC(CCN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1.
What is the InChIKey of [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] acetate?
The InChIKey is BOLNQVYXWUWJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N3O2/c1-24(36)37-30(25-6-3-2-4-7-25)16-19-34-22-20-33(21-23-34)17-5-18-35(28-12-8-26(31)9-13-28)29-14-10-27(32)11-15-29/h2-4,6-15,30H,5,16-23H2,1H3.
What are the key properties of [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] acetate?
[3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] acetate has a molecular weight of 507.63 g/mol, XLogP of 5.81, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-1-phenylpropyl] acetate is sourced from PubChem (CID 44580718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).