1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol

C33H35F2N3O4 — CID 19958737

About 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol

1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol (PubChem CID 19958737) has the molecular formula C33H35F2N3O4 and a molecular weight of 575.66 g/mol. Its IUPAC name is 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol
• PubChem CID: 19958737
• Molecular Formula: C33H35F2N3O4
• Molecular Weight: 575.66 g/mol
• Exact Mass: 575.26
• IUPAC Name: 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol
• SMILES: COCc1cc(/C=C/c2ccccc2OCC(O)CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)on1
• InChI: InChI=1S/C33H35F2N3O4/c1-40-22-29-20-31(42-36-29)15-10-24-4-2-3-5-32(24)41-23-30(39)21-37-16-18-38(19-17-37)33(25-6-11-27(34)12-7-25)26-8-13-28(35)14-9-26/h2-15,20,30,33,39H,16-19,21-23H2,1H3/b15-10+
• InChIKey: RMYJJWYWVPQRPK-XNTDXEJSSA-N
• XLogP: 5.42
• TPSA: 71.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.66
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol?

The IUPAC name of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol (CID 19958737) is 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol.

What is the SMILES notation for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol?

The canonical SMILES for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol is COCc1cc(/C=C/c2ccccc2OCC(O)CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)on1.

What is the InChIKey of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol?

The InChIKey is RMYJJWYWVPQRPK-XNTDXEJSSA-N. The full InChI is InChI=1S/C33H35F2N3O4/c1-40-22-29-20-31(42-36-29)15-10-24-4-2-3-5-32(24)41-23-30(39)21-37-16-18-38(19-17-37)33(25-6-11-27(34)12-7-25)26-8-13-28(35)14-9-26/h2-15,20,30,33,39H,16-19,21-23H2,1H3/b15-10+.

What are the key properties of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol?

1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol has a molecular weight of 575.66 g/mol, XLogP of 5.42, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol is sourced from PubChem (CID 19958737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).