1-[5-fluoro-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride

C28H30ClF3N2O3 — CID 57402598

About 1-[5-fluoro-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride

1-[5-fluoro-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride (PubChem CID 57402598) has the molecular formula C28H30ClF3N2O3 and a molecular weight of 535.01 g/mol. Its IUPAC name is 1-[5-fluoro-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride.

Molecular Properties

• Compound Name: 1-[5-fluoro-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride
• PubChem CID: 57402598
• Molecular Formula: C28H30ClF3N2O3
• Molecular Weight: 535.01 g/mol
• Exact Mass: 534.19
• IUPAC Name: 1-[5-fluoro-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride
• SMILES: Cl.O=C(CCc1ccc(F)cc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccccc2F)CC1
• InChI: InChI=1S/C28H29F3N2O3.ClH/c29-21-8-5-20(6-9-21)7-11-27(35)24-17-22(30)10-12-28(24)36-19-23(34)18-32-13-15-33(16-14-32)26-4-2-1-3-25(26)31;/h1-6,8-10,12,17,23,34H,7,11,13-16,18-19H2;1H
• InChIKey: OSFXALCCOJWOCH-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.01
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride?

The IUPAC name of 1-[5-fluoro-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride (CID 57402598) is 1-[5-fluoro-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride.

What is the SMILES notation for 1-[5-fluoro-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride?

The canonical SMILES for 1-[5-fluoro-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride is Cl.O=C(CCc1ccc(F)cc1)c1cc(F)ccc1OCC(O)CN1CCN(c2ccccc2F)CC1.

What is the InChIKey of 1-[5-fluoro-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride?

The InChIKey is OSFXALCCOJWOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O3.ClH/c29-21-8-5-20(6-9-21)7-11-27(35)24-17-22(30)10-12-28(24)36-19-23(34)18-32-13-15-33(16-14-32)26-4-2-1-3-25(26)31;/h1-6,8-10,12,17,23,34H,7,11,13-16,18-19H2;1H.

What are the key properties of 1-[5-fluoro-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride?

1-[5-fluoro-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride has a molecular weight of 535.01 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-fluoro-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 57402598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).