1-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-ol

C28H33FN2O3 — CID 10436076

IUPAC1-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-ol
SMILESOC(COc1ccccc1C(O)CCc1ccccc1)CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C28H33FN2O3/c29-23-11-13-24(14-12-23)31-18-16-30(17-19-31)20-25(32)21-34-28-9-5-4-8-26(28)27(33)15-10-22-6-2-1-3-7-22/h1-9,11-14,25,27,32-33H,10,15-21H2
InChIKeyNMNPPYXDZREMDV-UHFFFAOYSA-N
MW464.58 g/mol
LogP4.05
Rot. Bonds10

About 1-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-ol

1-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-ol (PubChem CID 10436076) has the molecular formula C28H33FN2O3 and a molecular weight of 464.58 g/mol. Its IUPAC name is 1-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name1-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-ol
PubChem CID10436076
Molecular FormulaC28H33FN2O3
Molecular Weight464.58 g/mol
Exact Mass464.25
IUPAC Name1-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-ol
SMILESOC(COc1ccccc1C(O)CCc1ccccc1)CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C28H33FN2O3/c29-23-11-13-24(14-12-23)31-18-16-30(17-19-31)20-25(32)21-34-28-9-5-4-8-26(28)27(33)15-10-22-6-2-1-3-7-22/h1-9,11-14,25,27,32-33H,10,15-21H2
InChIKeyNMNPPYXDZREMDV-UHFFFAOYSA-N
XLogP4.05
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-ol?
The IUPAC name of 1-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-ol (CID 10436076) is 1-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-ol.
What is the SMILES notation for 1-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-ol?
The canonical SMILES for 1-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-ol is OC(COc1ccccc1C(O)CCc1ccccc1)CN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-ol?
The InChIKey is NMNPPYXDZREMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O3/c29-23-11-13-24(14-12-23)31-18-16-30(17-19-31)20-25(32)21-34-28-9-5-4-8-26(28)27(33)15-10-22-6-2-1-3-7-22/h1-9,11-14,25,27,32-33H,10,15-21H2.
What are the key properties of 1-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-ol?
1-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-ol has a molecular weight of 464.58 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-ol is sourced from PubChem (CID 10436076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).