1-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]-4-propan-2-ylsulfonylpiperazine

C26H30FN3O2S — CID 122439281

IUPAC1-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]-4-propan-2-ylsulfonylpiperazine
SMILESCC(C)S(=O)(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIInChI=1S/C26H30FN3O2S/c1-20(2)33(31,32)30-15-13-29(14-16-30)26-7-5-21(6-8-26)3-4-22-17-24(19-25(27)18-22)23-9-11-28-12-10-23/h5-12,17-20H,3-4,13-16H2,1-2H3
InChIKeyDJOUCAYRJAIUCQ-UHFFFAOYSA-N
MW467.61 g/mol
LogP4.53
Rot. Bonds7

About 1-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]-4-propan-2-ylsulfonylpiperazine

1-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]-4-propan-2-ylsulfonylpiperazine (PubChem CID 122439281) has the molecular formula C26H30FN3O2S and a molecular weight of 467.61 g/mol. Its IUPAC name is 1-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]-4-propan-2-ylsulfonylpiperazine.

Molecular Properties

Compound Name1-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]-4-propan-2-ylsulfonylpiperazine
PubChem CID122439281
Molecular FormulaC26H30FN3O2S
Molecular Weight467.61 g/mol
Exact Mass467.20
IUPAC Name1-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]-4-propan-2-ylsulfonylpiperazine
SMILESCC(C)S(=O)(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIInChI=1S/C26H30FN3O2S/c1-20(2)33(31,32)30-15-13-29(14-16-30)26-7-5-21(6-8-26)3-4-22-17-24(19-25(27)18-22)23-9-11-28-12-10-23/h5-12,17-20H,3-4,13-16H2,1-2H3
InChIKeyDJOUCAYRJAIUCQ-UHFFFAOYSA-N
XLogP4.53
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]-4-propan-2-ylsulfonylpiperazine?
The IUPAC name of 1-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]-4-propan-2-ylsulfonylpiperazine (CID 122439281) is 1-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]-4-propan-2-ylsulfonylpiperazine.
What is the SMILES notation for 1-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]-4-propan-2-ylsulfonylpiperazine?
The canonical SMILES for 1-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]-4-propan-2-ylsulfonylpiperazine is CC(C)S(=O)(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1.
What is the InChIKey of 1-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]-4-propan-2-ylsulfonylpiperazine?
The InChIKey is DJOUCAYRJAIUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O2S/c1-20(2)33(31,32)30-15-13-29(14-16-30)26-7-5-21(6-8-26)3-4-22-17-24(19-25(27)18-22)23-9-11-28-12-10-23/h5-12,17-20H,3-4,13-16H2,1-2H3.
What are the key properties of 1-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]-4-propan-2-ylsulfonylpiperazine?
1-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]-4-propan-2-ylsulfonylpiperazine has a molecular weight of 467.61 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]-4-propan-2-ylsulfonylpiperazine is sourced from PubChem (CID 122439281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).