5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine

C26H22F4N6O2S — CID 24960488

IUPAC5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)nc(N3CCN(c4ncccn4)CC3)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C26H22F4N6O2S/c1-39(37,38)20-9-5-18(6-10-20)22-21(17-3-7-19(27)8-4-17)23(34-24(33-22)26(28,29)30)35-13-15-36(16-14-35)25-31-11-2-12-32-25/h2-12H,13-16H2,1H3
InChIKeyLEBCYZURFLSZRE-UHFFFAOYSA-N
MW558.56 g/mol
LogP4.49
Rot. Bonds5

About 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine

5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine (PubChem CID 24960488) has the molecular formula C26H22F4N6O2S and a molecular weight of 558.56 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine
PubChem CID24960488
Molecular FormulaC26H22F4N6O2S
Molecular Weight558.56 g/mol
Exact Mass558.15
IUPAC Name5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)nc(N3CCN(c4ncccn4)CC3)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C26H22F4N6O2S/c1-39(37,38)20-9-5-18(6-10-20)22-21(17-3-7-19(27)8-4-17)23(34-24(33-22)26(28,29)30)35-13-15-36(16-14-35)25-31-11-2-12-32-25/h2-12H,13-16H2,1H3
InChIKeyLEBCYZURFLSZRE-UHFFFAOYSA-N
XLogP4.49
TPSA92.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.56
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine (CID 24960488) is 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine is CS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)nc(N3CCN(c4ncccn4)CC3)c2-c2ccc(F)cc2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine?
The InChIKey is LEBCYZURFLSZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N6O2S/c1-39(37,38)20-9-5-18(6-10-20)22-21(17-3-7-19(27)8-4-17)23(34-24(33-22)26(28,29)30)35-13-15-36(16-14-35)25-31-11-2-12-32-25/h2-12H,13-16H2,1H3.
What are the key properties of 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine?
5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine has a molecular weight of 558.56 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 24960488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).