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

C28H33F2N3O — CID 90754812

IUPAC1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-ol
SMILESOC(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
InChIKeyRJGAPHDYUGIZDB-UHFFFAOYSA-N
MW465.59 g/mol
LogP4.71
Rot. Bonds10

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

1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-ol (PubChem CID 90754812) has the molecular formula C28H33F2N3O and a molecular weight of 465.59 g/mol. Its IUPAC name is 1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-ol
PubChem CID90754812
Molecular FormulaC28H33F2N3O
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-ol
SMILESOC(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
InChIKeyRJGAPHDYUGIZDB-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-ol?
The IUPAC name of 1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-ol (CID 90754812) is 1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-ol.
What is the SMILES notation for 1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-ol?
The canonical SMILES for 1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-ol is OC(Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-ol?
The InChIKey is RJGAPHDYUGIZDB-UHFFFAOYSA-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.
What are the key properties of 1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-ol?
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 1-[4-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperazin-1-yl]-3-phenylpropan-2-ol is sourced from PubChem (CID 90754812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).