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

C28H33F2N3O — CID 25032702

IUPAC(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-ol
SMILESO[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H33F2N3O/c29-24-7-11-26(12-8-24)33(27-13-9-25(30)10-14-27)16-4-15-31-17-19-32(20-18-31)22-28(34)21-23-5-2-1-3-6-23/h1-3,5-14,28,34H,4,15-22H2/t28-/m0/s1
InChIKeyRJGAPHDYUGIZDB-NDEPHWFRSA-N
MW465.59 g/mol
LogP4.71
Rot. Bonds10

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

(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-ol (PubChem CID 25032702) has the molecular formula C28H33F2N3O and a molecular weight of 465.59 g/mol. Its IUPAC name is (2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-ol
PubChem CID25032702
Molecular FormulaC28H33F2N3O
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-ol
SMILESO[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H33F2N3O/c29-24-7-11-26(12-8-24)33(27-13-9-25(30)10-14-27)16-4-15-31-17-19-32(20-18-31)22-28(34)21-23-5-2-1-3-6-23/h1-3,5-14,28,34H,4,15-22H2/t28-/m0/s1
InChIKeyRJGAPHDYUGIZDB-NDEPHWFRSA-N
XLogP4.71
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-ol 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-ol?
The IUPAC name of (2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-ol (CID 25032702) is (2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-ol.
What is the SMILES notation for (2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-ol?
The canonical SMILES for (2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-ol is 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-ol?
The InChIKey is RJGAPHDYUGIZDB-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H33F2N3O/c29-24-7-11-26(12-8-24)33(27-13-9-25(30)10-14-27)16-4-15-31-17-19-32(20-18-31)22-28(34)21-23-5-2-1-3-6-23/h1-3,5-14,28,34H,4,15-22H2/t28-/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-ol?
(2S)-1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-ol has a molecular weight of 465.59 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 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-ol is sourced from PubChem (CID 25032702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).