4-(4-methylsulfonylphenyl)-5-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine

C27H24F3N5O2S — CID 24959027

IUPAC4-(4-methylsulfonylphenyl)-5-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)nc(N3CCN(c4ccccn4)CC3)c2-c2ccccc2)cc1
InChIInChI=1S/C27H24F3N5O2S/c1-38(36,37)21-12-10-20(11-13-21)24-23(19-7-3-2-4-8-19)25(33-26(32-24)27(28,29)30)35-17-15-34(16-18-35)22-9-5-6-14-31-22/h2-14H,15-18H2,1H3
InChIKeyJNDHLVXADVRKSL-UHFFFAOYSA-N
MW539.58 g/mol
LogP4.95
Rot. Bonds5

About 4-(4-methylsulfonylphenyl)-5-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine

4-(4-methylsulfonylphenyl)-5-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine (PubChem CID 24959027) has the molecular formula C27H24F3N5O2S and a molecular weight of 539.58 g/mol. Its IUPAC name is 4-(4-methylsulfonylphenyl)-5-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(4-methylsulfonylphenyl)-5-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine
PubChem CID24959027
Molecular FormulaC27H24F3N5O2S
Molecular Weight539.58 g/mol
Exact Mass539.16
IUPAC Name4-(4-methylsulfonylphenyl)-5-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)nc(N3CCN(c4ccccn4)CC3)c2-c2ccccc2)cc1
InChIInChI=1S/C27H24F3N5O2S/c1-38(36,37)21-12-10-20(11-13-21)24-23(19-7-3-2-4-8-19)25(33-26(32-24)27(28,29)30)35-17-15-34(16-18-35)22-9-5-6-14-31-22/h2-14H,15-18H2,1H3
InChIKeyJNDHLVXADVRKSL-UHFFFAOYSA-N
XLogP4.95
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.58
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-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(4-methylsulfonylphenyl)-5-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine (CID 24959027) is 4-(4-methylsulfonylphenyl)-5-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(4-methylsulfonylphenyl)-5-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(4-methylsulfonylphenyl)-5-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine is CS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)nc(N3CCN(c4ccccn4)CC3)c2-c2ccccc2)cc1.
What is the InChIKey of 4-(4-methylsulfonylphenyl)-5-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine?
The InChIKey is JNDHLVXADVRKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O2S/c1-38(36,37)21-12-10-20(11-13-21)24-23(19-7-3-2-4-8-19)25(33-26(32-24)27(28,29)30)35-17-15-34(16-18-35)22-9-5-6-14-31-22/h2-14H,15-18H2,1H3.
What are the key properties of 4-(4-methylsulfonylphenyl)-5-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine?
4-(4-methylsulfonylphenyl)-5-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine has a molecular weight of 539.58 g/mol, XLogP of 4.95, 5 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-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 24959027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).