1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylmethoxyethanone

C26H26F2N2O2 — CID 46100484

IUPAC1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylmethoxyethanone
SMILESO=C(COCc1ccccc1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H26F2N2O2/c27-23-10-6-21(7-11-23)26(22-8-12-24(28)13-9-22)30-16-14-29(15-17-30)25(31)19-32-18-20-4-2-1-3-5-20/h1-13,26H,14-19H2
InChIKeyLVRQDTQVUJTWKX-UHFFFAOYSA-N
MW436.50 g/mol
LogP4.42
Rot. Bonds7

About 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylmethoxyethanone

1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylmethoxyethanone (PubChem CID 46100484) has the molecular formula C26H26F2N2O2 and a molecular weight of 436.50 g/mol. Its IUPAC name is 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylmethoxyethanone
PubChem CID46100484
Molecular FormulaC26H26F2N2O2
Molecular Weight436.50 g/mol
Exact Mass436.20
IUPAC Name1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylmethoxyethanone
SMILESO=C(COCc1ccccc1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C26H26F2N2O2/c27-23-10-6-21(7-11-23)26(22-8-12-24(28)13-9-22)30-16-14-29(15-17-30)25(31)19-32-18-20-4-2-1-3-5-20/h1-13,26H,14-19H2
InChIKeyLVRQDTQVUJTWKX-UHFFFAOYSA-N
XLogP4.42
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylmethoxyethanone?
The IUPAC name of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylmethoxyethanone (CID 46100484) is 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylmethoxyethanone is O=C(COCc1ccccc1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylmethoxyethanone?
The InChIKey is LVRQDTQVUJTWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N2O2/c27-23-10-6-21(7-11-23)26(22-8-12-24(28)13-9-22)30-16-14-29(15-17-30)25(31)19-32-18-20-4-2-1-3-5-20/h1-13,26H,14-19H2.
What are the key properties of 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylmethoxyethanone?
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylmethoxyethanone has a molecular weight of 436.50 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 46100484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).