[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-[5-(1-hydroxyethyl)-2-pyridinyl]piperazin-1-yl]methanone

C25H26FN3O4S — CID 11854553

IUPAC[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-[5-(1-hydroxyethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC(O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3-c3ccc(F)cc3)CC2)nc1
InChIInChI=1S/C25H26FN3O4S/c1-17(30)19-5-10-24(27-16-19)28-11-13-29(14-12-28)25(31)23-15-21(34(2,32)33)8-9-22(23)18-3-6-20(26)7-4-18/h3-10,15-17,30H,11-14H2,1-2H3
InChIKeyNPVKZJOPYSBWQN-UHFFFAOYSA-N
MW483.57 g/mol
LogP3.31
Rot. Bonds5

About [2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-[5-(1-hydroxyethyl)-2-pyridinyl]piperazin-1-yl]methanone

[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-[5-(1-hydroxyethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 11854553) has the molecular formula C25H26FN3O4S and a molecular weight of 483.57 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-[5-(1-hydroxyethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-[5-(1-hydroxyethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID11854553
Molecular FormulaC25H26FN3O4S
Molecular Weight483.57 g/mol
Exact Mass483.16
IUPAC Name[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-[5-(1-hydroxyethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC(O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3-c3ccc(F)cc3)CC2)nc1
InChIInChI=1S/C25H26FN3O4S/c1-17(30)19-5-10-24(27-16-19)28-11-13-29(14-12-28)25(31)23-15-21(34(2,32)33)8-9-22(23)18-3-6-20(26)7-4-18/h3-10,15-17,30H,11-14H2,1-2H3
InChIKeyNPVKZJOPYSBWQN-UHFFFAOYSA-N
XLogP3.31
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-[5-(1-hydroxyethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-[5-(1-hydroxyethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 11854553) is [2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-[5-(1-hydroxyethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-[5-(1-hydroxyethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-[5-(1-hydroxyethyl)-2-pyridinyl]piperazin-1-yl]methanone is CC(O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3-c3ccc(F)cc3)CC2)nc1.
What is the InChIKey of [2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-[5-(1-hydroxyethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is NPVKZJOPYSBWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4S/c1-17(30)19-5-10-24(27-16-19)28-11-13-29(14-12-28)25(31)23-15-21(34(2,32)33)8-9-22(23)18-3-6-20(26)7-4-18/h3-10,15-17,30H,11-14H2,1-2H3.
What are the key properties of [2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-[5-(1-hydroxyethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-[5-(1-hydroxyethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 483.57 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-[5-(1-hydroxyethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 11854553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).