4-(4-methylsulfonylphenyl)-5-phenyl-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine

C28H26F3N5O2S — CID 24959024

IUPAC4-(4-methylsulfonylphenyl)-5-phenyl-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)nc(N3CCN(Cc4ccncc4)CC3)c2-c2ccccc2)cc1
InChIInChI=1S/C28H26F3N5O2S/c1-39(37,38)23-9-7-22(8-10-23)25-24(21-5-3-2-4-6-21)26(34-27(33-25)28(29,30)31)36-17-15-35(16-18-36)19-20-11-13-32-14-12-20/h2-14H,15-19H2,1H3
InChIKeyCBPODLLAJQMBAJ-UHFFFAOYSA-N
MW553.61 g/mol
LogP4.95
Rot. Bonds6

About 4-(4-methylsulfonylphenyl)-5-phenyl-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine

4-(4-methylsulfonylphenyl)-5-phenyl-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine (PubChem CID 24959024) has the molecular formula C28H26F3N5O2S and a molecular weight of 553.61 g/mol. Its IUPAC name is 4-(4-methylsulfonylphenyl)-5-phenyl-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(4-methylsulfonylphenyl)-5-phenyl-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine
PubChem CID24959024
Molecular FormulaC28H26F3N5O2S
Molecular Weight553.61 g/mol
Exact Mass553.18
IUPAC Name4-(4-methylsulfonylphenyl)-5-phenyl-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)nc(N3CCN(Cc4ccncc4)CC3)c2-c2ccccc2)cc1
InChIInChI=1S/C28H26F3N5O2S/c1-39(37,38)23-9-7-22(8-10-23)25-24(21-5-3-2-4-6-21)26(34-27(33-25)28(29,30)31)36-17-15-35(16-18-36)19-20-11-13-32-14-12-20/h2-14H,15-19H2,1H3
InChIKeyCBPODLLAJQMBAJ-UHFFFAOYSA-N
XLogP4.95
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.61
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylphenyl)-5-phenyl-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(4-methylsulfonylphenyl)-5-phenyl-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine (CID 24959024) is 4-(4-methylsulfonylphenyl)-5-phenyl-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(4-methylsulfonylphenyl)-5-phenyl-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(4-methylsulfonylphenyl)-5-phenyl-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine is CS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)nc(N3CCN(Cc4ccncc4)CC3)c2-c2ccccc2)cc1.
What is the InChIKey of 4-(4-methylsulfonylphenyl)-5-phenyl-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine?
The InChIKey is CBPODLLAJQMBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O2S/c1-39(37,38)23-9-7-22(8-10-23)25-24(21-5-3-2-4-6-21)26(34-27(33-25)28(29,30)31)36-17-15-35(16-18-36)19-20-11-13-32-14-12-20/h2-14H,15-19H2,1H3.
What are the key properties of 4-(4-methylsulfonylphenyl)-5-phenyl-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine?
4-(4-methylsulfonylphenyl)-5-phenyl-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine has a molecular weight of 553.61 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylphenyl)-5-phenyl-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 24959024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).