1-[2-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-5-fluorophenyl]-3-phenylpropan-1-one;hydrochloride

C28H31Cl2FN2O3 — CID 57402542

IUPAC1-[2-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-5-fluorophenyl]-3-phenylpropan-1-one;hydrochloride
SMILESCl.O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C28H30ClFN2O3.ClH/c29-25-8-4-5-9-26(25)32-16-14-31(15-17-32)19-23(33)20-35-28-13-11-22(30)18-24(28)27(34)12-10-21-6-2-1-3-7-21;/h1-9,11,13,18,23,33H,10,12,14-17,19-20H2;1H
InChIKeyMSYBTDDLPKULLP-UHFFFAOYSA-N
MW533.47 g/mol
LogP5.28
Rot. Bonds10

About 1-[2-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-5-fluorophenyl]-3-phenylpropan-1-one;hydrochloride

1-[2-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-5-fluorophenyl]-3-phenylpropan-1-one;hydrochloride (PubChem CID 57402542) has the molecular formula C28H31Cl2FN2O3 and a molecular weight of 533.47 g/mol. Its IUPAC name is 1-[2-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-5-fluorophenyl]-3-phenylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-5-fluorophenyl]-3-phenylpropan-1-one;hydrochloride
PubChem CID57402542
Molecular FormulaC28H31Cl2FN2O3
Molecular Weight533.47 g/mol
Exact Mass532.17
IUPAC Name1-[2-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-5-fluorophenyl]-3-phenylpropan-1-one;hydrochloride
SMILESCl.O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C28H30ClFN2O3.ClH/c29-25-8-4-5-9-26(25)32-16-14-31(15-17-32)19-23(33)20-35-28-13-11-22(30)18-24(28)27(34)12-10-21-6-2-1-3-7-21;/h1-9,11,13,18,23,33H,10,12,14-17,19-20H2;1H
InChIKeyMSYBTDDLPKULLP-UHFFFAOYSA-N
XLogP5.28
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.47
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[5-fluoro-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride
CID 57402598
1-[5-fluoro-2-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one;hydrochloride
CID 57393814
1-[2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 57400740
1-[5-fluoro-2-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one
CID 57393815
1-[2-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylpropan-1-one;hydrochloride
CID 57391044
3-(4-fluorophenyl)-1-[2-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]propan-1-one;hydrochloride
CID 57400744
1-[5-fluoro-2-[2-hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride
CID 57400835
3-(3,4-dichlorophenyl)-1-[2-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one
CID 73354205
1-[2-(2-hydroxy-3-piperidin-1-ylpropoxy)-5-phenylmethoxyphenyl]-3-phenylpropan-1-one
CID 10005083
1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one;hydrochloride
CID 56647655

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-5-fluorophenyl]-3-phenylpropan-1-one;hydrochloride?
The IUPAC name of 1-[2-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-5-fluorophenyl]-3-phenylpropan-1-one;hydrochloride (CID 57402542) is 1-[2-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-5-fluorophenyl]-3-phenylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-5-fluorophenyl]-3-phenylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[2-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-5-fluorophenyl]-3-phenylpropan-1-one;hydrochloride is Cl.O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 1-[2-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-5-fluorophenyl]-3-phenylpropan-1-one;hydrochloride?
The InChIKey is MSYBTDDLPKULLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN2O3.ClH/c29-25-8-4-5-9-26(25)32-16-14-31(15-17-32)19-23(33)20-35-28-13-11-22(30)18-24(28)27(34)12-10-21-6-2-1-3-7-21;/h1-9,11,13,18,23,33H,10,12,14-17,19-20H2;1H.
What are the key properties of 1-[2-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-5-fluorophenyl]-3-phenylpropan-1-one;hydrochloride?
1-[2-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-5-fluorophenyl]-3-phenylpropan-1-one;hydrochloride has a molecular weight of 533.47 g/mol, XLogP of 5.28, 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-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-5-fluorophenyl]-3-phenylpropan-1-one;hydrochloride is sourced from PubChem (CID 57402542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).