1-(4-fluoro-2-hydroxyphenyl)-4-[4-[2-(N-phenylanilino)ethyl]piperazin-1-yl]butan-1-one

C28H32FN3O2 — CID 70590386

IUPAC1-(4-fluoro-2-hydroxyphenyl)-4-[4-[2-(N-phenylanilino)ethyl]piperazin-1-yl]butan-1-one
SMILESO=C(CCCN1CCN(CCN(c2ccccc2)c2ccccc2)CC1)c1ccc(F)cc1O
InChIInChI=1S/C28H32FN3O2/c29-23-13-14-26(28(34)22-23)27(33)12-7-15-30-16-18-31(19-17-30)20-21-32(24-8-3-1-4-9-24)25-10-5-2-6-11-25/h1-6,8-11,13-14,22,34H,7,12,15-21H2
InChIKeyQDTUHVPOKHZQJY-UHFFFAOYSA-N
MW461.58 g/mol
LogP4.95
Rot. Bonds10

About 1-(4-fluoro-2-hydroxyphenyl)-4-[4-[2-(N-phenylanilino)ethyl]piperazin-1-yl]butan-1-one

1-(4-fluoro-2-hydroxyphenyl)-4-[4-[2-(N-phenylanilino)ethyl]piperazin-1-yl]butan-1-one (PubChem CID 70590386) has the molecular formula C28H32FN3O2 and a molecular weight of 461.58 g/mol. Its IUPAC name is 1-(4-fluoro-2-hydroxyphenyl)-4-[4-[2-(N-phenylanilino)ethyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-(4-fluoro-2-hydroxyphenyl)-4-[4-[2-(N-phenylanilino)ethyl]piperazin-1-yl]butan-1-one
PubChem CID70590386
Molecular FormulaC28H32FN3O2
Molecular Weight461.58 g/mol
Exact Mass461.25
IUPAC Name1-(4-fluoro-2-hydroxyphenyl)-4-[4-[2-(N-phenylanilino)ethyl]piperazin-1-yl]butan-1-one
SMILESO=C(CCCN1CCN(CCN(c2ccccc2)c2ccccc2)CC1)c1ccc(F)cc1O
InChIInChI=1S/C28H32FN3O2/c29-23-13-14-26(28(34)22-23)27(33)12-7-15-30-16-18-31(19-17-30)20-21-32(24-8-3-1-4-9-24)25-10-5-2-6-11-25/h1-6,8-11,13-14,22,34H,7,12,15-21H2
InChIKeyQDTUHVPOKHZQJY-UHFFFAOYSA-N
XLogP4.95
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-hydroxyphenyl)-4-[4-[2-(N-phenylanilino)ethyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 1-(4-fluoro-2-hydroxyphenyl)-4-[4-[2-(N-phenylanilino)ethyl]piperazin-1-yl]butan-1-one (CID 70590386) is 1-(4-fluoro-2-hydroxyphenyl)-4-[4-[2-(N-phenylanilino)ethyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-(4-fluoro-2-hydroxyphenyl)-4-[4-[2-(N-phenylanilino)ethyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-(4-fluoro-2-hydroxyphenyl)-4-[4-[2-(N-phenylanilino)ethyl]piperazin-1-yl]butan-1-one is O=C(CCCN1CCN(CCN(c2ccccc2)c2ccccc2)CC1)c1ccc(F)cc1O.
What is the InChIKey of 1-(4-fluoro-2-hydroxyphenyl)-4-[4-[2-(N-phenylanilino)ethyl]piperazin-1-yl]butan-1-one?
The InChIKey is QDTUHVPOKHZQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O2/c29-23-13-14-26(28(34)22-23)27(33)12-7-15-30-16-18-31(19-17-30)20-21-32(24-8-3-1-4-9-24)25-10-5-2-6-11-25/h1-6,8-11,13-14,22,34H,7,12,15-21H2.
What are the key properties of 1-(4-fluoro-2-hydroxyphenyl)-4-[4-[2-(N-phenylanilino)ethyl]piperazin-1-yl]butan-1-one?
1-(4-fluoro-2-hydroxyphenyl)-4-[4-[2-(N-phenylanilino)ethyl]piperazin-1-yl]butan-1-one has a molecular weight of 461.58 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-hydroxyphenyl)-4-[4-[2-(N-phenylanilino)ethyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 70590386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).