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

C30H35F2N3O2 — CID 44580765

IUPAC[(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] acetate
SMILESCC(=O)O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C30H35F2N3O2/c1-24(36)37-30(22-25-6-3-2-4-7-25)23-34-20-18-33(19-21-34)16-5-17-35(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/t30-/m0/s1
InChIKeyUGEKBRAUIATXBS-PMERELPUSA-N
MW507.63 g/mol
LogP5.28
Rot. Bonds11

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

[(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] acetate (PubChem CID 44580765) has the molecular formula C30H35F2N3O2 and a molecular weight of 507.63 g/mol. Its IUPAC name is [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] acetate
PubChem CID44580765
Molecular FormulaC30H35F2N3O2
Molecular Weight507.63 g/mol
Exact Mass507.27
IUPAC Name[(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] acetate
SMILESCC(=O)O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C30H35F2N3O2/c1-24(36)37-30(22-25-6-3-2-4-7-25)23-34-20-18-33(19-21-34)16-5-17-35(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/t30-/m0/s1
InChIKeyUGEKBRAUIATXBS-PMERELPUSA-N
XLogP5.28
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 ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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] acetate?
The IUPAC name of [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] acetate (CID 44580765) is [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] acetate?
The canonical SMILES for [(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] acetate is CC(=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] acetate?
The InChIKey is UGEKBRAUIATXBS-PMERELPUSA-N. The full InChI is InChI=1S/C30H35F2N3O2/c1-24(36)37-30(22-25-6-3-2-4-7-25)23-34-20-18-33(19-21-34)16-5-17-35(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/t30-/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] acetate?
[(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-yl] acetate has a molecular weight of 507.63 g/mol, XLogP of 5.28, 11 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] acetate is sourced from PubChem (CID 44580765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).