4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-2-(4-methylsulfonylphenoxy)pyrimidine

C25H24FN5O3S — CID 15872409

IUPAC4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-2-(4-methylsulfonylphenoxy)pyrimidine
SMILESCS(=O)(=O)c1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1
InChIInChI=1S/C25H24FN5O3S/c1-35(32,33)21-8-6-20(7-9-21)34-25-28-15-12-22(30-25)24-23(17-2-4-18(26)5-3-17)29-16-31(24)19-10-13-27-14-11-19/h2-9,12,15-16,19,27H,10-11,13-14H2,1H3
InChIKeyNCIAOAAFFQTLIX-UHFFFAOYSA-N
MW493.56 g/mol
LogP4.27
Rot. Bonds6

About 4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-2-(4-methylsulfonylphenoxy)pyrimidine

4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-2-(4-methylsulfonylphenoxy)pyrimidine (PubChem CID 15872409) has the molecular formula C25H24FN5O3S and a molecular weight of 493.56 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-2-(4-methylsulfonylphenoxy)pyrimidine.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-2-(4-methylsulfonylphenoxy)pyrimidine
PubChem CID15872409
Molecular FormulaC25H24FN5O3S
Molecular Weight493.56 g/mol
Exact Mass493.16
IUPAC Name4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-2-(4-methylsulfonylphenoxy)pyrimidine
SMILESCS(=O)(=O)c1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1
InChIInChI=1S/C25H24FN5O3S/c1-35(32,33)21-8-6-20(7-9-21)34-25-28-15-12-22(30-25)24-23(17-2-4-18(26)5-3-17)29-16-31(24)19-10-13-27-14-11-19/h2-9,12,15-16,19,27H,10-11,13-14H2,1H3
InChIKeyNCIAOAAFFQTLIX-UHFFFAOYSA-N
XLogP4.27
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-2-(4-methylsulfonylphenoxy)pyrimidine?
The IUPAC name of 4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-2-(4-methylsulfonylphenoxy)pyrimidine (CID 15872409) is 4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-2-(4-methylsulfonylphenoxy)pyrimidine.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-2-(4-methylsulfonylphenoxy)pyrimidine?
The canonical SMILES for 4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-2-(4-methylsulfonylphenoxy)pyrimidine is CS(=O)(=O)c1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-2-(4-methylsulfonylphenoxy)pyrimidine?
The InChIKey is NCIAOAAFFQTLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O3S/c1-35(32,33)21-8-6-20(7-9-21)34-25-28-15-12-22(30-25)24-23(17-2-4-18(26)5-3-17)29-16-31(24)19-10-13-27-14-11-19/h2-9,12,15-16,19,27H,10-11,13-14H2,1H3.
What are the key properties of 4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-2-(4-methylsulfonylphenoxy)pyrimidine?
4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-2-(4-methylsulfonylphenoxy)pyrimidine has a molecular weight of 493.56 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-2-(4-methylsulfonylphenoxy)pyrimidine is sourced from PubChem (CID 15872409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).