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

C28H31FN2O3 — CID 57400740

IUPAC1-[2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C28H31FN2O3/c29-25-11-5-6-12-26(25)31-18-16-30(17-19-31)20-23(32)21-34-28-13-7-4-10-24(28)27(33)15-14-22-8-2-1-3-9-22/h1-13,23,32H,14-21H2
InChIKeyHFWLFJWCDWMZRL-UHFFFAOYSA-N
MW462.57 g/mol
LogP4.20
Rot. Bonds10

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

1-[2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one (PubChem CID 57400740) has the molecular formula C28H31FN2O3 and a molecular weight of 462.57 g/mol. Its IUPAC name is 1-[2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
PubChem CID57400740
Molecular FormulaC28H31FN2O3
Molecular Weight462.57 g/mol
Exact Mass462.23
IUPAC Name1-[2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C28H31FN2O3/c29-25-11-5-6-12-26(25)31-18-16-30(17-19-31)20-23(32)21-34-28-13-7-4-10-24(28)27(33)15-14-22-8-2-1-3-9-22/h1-13,23,32H,14-21H2
InChIKeyHFWLFJWCDWMZRL-UHFFFAOYSA-N
XLogP4.20
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-fluoro-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride
CID 57402598
1-[2-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one;hydrochloride
CID 57391044
1-[2-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-5-fluorophenyl]-3-phenylpropan-1-one;hydrochloride
CID 57402542
1-[5-fluoro-2-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one
CID 57390285
1-[5-fluoro-2-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one
CID 57395583
1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one;hydrochloride
CID 56647655
3-(4-fluorophenyl)-1-[2-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]propan-1-one;hydrochloride
CID 57400744
1-[2-[(2R)-3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 73351214
3-(3,4-dichlorophenyl)-1-[2-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one
CID 73354205
3-(4-fluorophenyl)-1-[2-[2-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one;hydrochloride
CID 57402524
1-[5-fluoro-2-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one
CID 57393815
1-[5-fluoro-2-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one;hydrochloride
CID 57393814

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one?
The IUPAC name of 1-[2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one (CID 57400740) is 1-[2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccccc2F)CC1.
What is the InChIKey of 1-[2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one?
The InChIKey is HFWLFJWCDWMZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O3/c29-25-11-5-6-12-26(25)31-18-16-30(17-19-31)20-23(32)21-34-28-13-7-4-10-24(28)27(33)15-14-22-8-2-1-3-9-22/h1-13,23,32H,14-21H2.
What are the key properties of 1-[2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one?
1-[2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one has a molecular weight of 462.57 g/mol, XLogP of 4.20, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one is sourced from PubChem (CID 57400740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).