[(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] butanoate

C32H39F2N3O2 — CID 44580061

IUPAC[(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] butanoate
SMILESCCCC(=O)O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C32H39F2N3O2/c1-2-7-32(38)39-31(24-26-8-4-3-5-9-26)25-36-22-20-35(21-23-36)18-6-19-37(29-14-10-27(33)11-15-29)30-16-12-28(34)13-17-30/h3-5,8-17,31H,2,6-7,18-25H2,1H3/t31-/m0/s1
InChIKeyPKJFMEUKMLOSSK-HKBQPEDESA-N
MW535.68 g/mol
LogP6.07
Rot. Bonds13

About [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] butanoate

[(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] butanoate (PubChem CID 44580061) has the molecular formula C32H39F2N3O2 and a molecular weight of 535.68 g/mol. Its IUPAC name is [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] butanoate.

Molecular Properties

Compound Name[(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] butanoate
PubChem CID44580061
Molecular FormulaC32H39F2N3O2
Molecular Weight535.68 g/mol
Exact Mass535.30
IUPAC Name[(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] butanoate
SMILESCCCC(=O)O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C32H39F2N3O2/c1-2-7-32(38)39-31(24-26-8-4-3-5-9-26)25-36-22-20-35(21-23-36)18-6-19-37(29-14-10-27(33)11-15-29)30-16-12-28(34)13-17-30/h3-5,8-17,31H,2,6-7,18-25H2,1H3/t31-/m0/s1
InChIKeyPKJFMEUKMLOSSK-HKBQPEDESA-N
XLogP6.07
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.68
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] butanoate 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 [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] butanoate?
The IUPAC name of [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] butanoate (CID 44580061) is [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] butanoate.
What is the SMILES notation for [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] butanoate?
The canonical SMILES for [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] butanoate is CCCC(=O)O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] butanoate?
The InChIKey is PKJFMEUKMLOSSK-HKBQPEDESA-N. The full InChI is InChI=1S/C32H39F2N3O2/c1-2-7-32(38)39-31(24-26-8-4-3-5-9-26)25-36-22-20-35(21-23-36)18-6-19-37(29-14-10-27(33)11-15-29)30-16-12-28(34)13-17-30/h3-5,8-17,31H,2,6-7,18-25H2,1H3/t31-/m0/s1.
What are the key properties of [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] butanoate?
[(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] butanoate has a molecular weight of 535.68 g/mol, XLogP of 6.07, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] butanoate is sourced from PubChem (CID 44580061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).