1-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]-4-(trifluoromethylsulfonyl)piperazine

C24H23F4N3O2S — CID 121481835

IUPAC1-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]-4-(trifluoromethylsulfonyl)piperazine
SMILESO=S(=O)(N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1)C(F)(F)F
InChIInChI=1S/C24H23F4N3O2S/c25-22-16-19(15-21(17-22)20-7-9-29-10-8-20)2-1-18-3-5-23(6-4-18)30-11-13-31(14-12-30)34(32,33)24(26,27)28/h3-10,15-17H,1-2,11-14H2
InChIKeyAEAYBHHFDIQTDD-UHFFFAOYSA-N
MW493.53 g/mol
LogP4.64
Rot. Bonds6

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

1-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]-4-(trifluoromethylsulfonyl)piperazine (PubChem CID 121481835) has the molecular formula C24H23F4N3O2S and a molecular weight of 493.53 g/mol. Its IUPAC name is 1-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]-4-(trifluoromethylsulfonyl)piperazine.

Molecular Properties

Compound Name1-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]-4-(trifluoromethylsulfonyl)piperazine
PubChem CID121481835
Molecular FormulaC24H23F4N3O2S
Molecular Weight493.53 g/mol
Exact Mass493.14
IUPAC Name1-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]-4-(trifluoromethylsulfonyl)piperazine
SMILESO=S(=O)(N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1)C(F)(F)F
InChIInChI=1S/C24H23F4N3O2S/c25-22-16-19(15-21(17-22)20-7-9-29-10-8-20)2-1-18-3-5-23(6-4-18)30-11-13-31(14-12-30)34(32,33)24(26,27)28/h3-10,15-17H,1-2,11-14H2
InChIKeyAEAYBHHFDIQTDD-UHFFFAOYSA-N
XLogP4.64
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 54.64
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-(trifluoromethylsulfonyl)piperazine?
The IUPAC name of 1-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]-4-(trifluoromethylsulfonyl)piperazine (CID 121481835) is 1-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]-4-(trifluoromethylsulfonyl)piperazine.
What is the SMILES notation for 1-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]-4-(trifluoromethylsulfonyl)piperazine?
The canonical SMILES for 1-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]-4-(trifluoromethylsulfonyl)piperazine is O=S(=O)(N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1)C(F)(F)F.
What is the InChIKey of 1-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]-4-(trifluoromethylsulfonyl)piperazine?
The InChIKey is AEAYBHHFDIQTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N3O2S/c25-22-16-19(15-21(17-22)20-7-9-29-10-8-20)2-1-18-3-5-23(6-4-18)30-11-13-31(14-12-30)34(32,33)24(26,27)28/h3-10,15-17H,1-2,11-14H2.
What are the key properties of 1-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]-4-(trifluoromethylsulfonyl)piperazine?
1-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]-4-(trifluoromethylsulfonyl)piperazine has a molecular weight of 493.53 g/mol, XLogP of 4.64, 6 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-(trifluoromethylsulfonyl)piperazine is sourced from PubChem (CID 121481835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).