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

C27H23F4N5O2S — CID 24960127

IUPAC5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)nc(N3CCN(c4ccccn4)CC3)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C27H23F4N5O2S/c1-39(37,38)21-11-7-19(8-12-21)24-23(18-5-9-20(28)10-6-18)25(34-26(33-24)27(29,30)31)36-16-14-35(15-17-36)22-4-2-3-13-32-22/h2-13H,14-17H2,1H3
InChIKeyXREUCIXIAHGCDS-UHFFFAOYSA-N
MW557.57 g/mol
LogP5.09
Rot. Bonds5

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

5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine (PubChem CID 24960127) has the molecular formula C27H23F4N5O2S and a molecular weight of 557.57 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine
PubChem CID24960127
Molecular FormulaC27H23F4N5O2S
Molecular Weight557.57 g/mol
Exact Mass557.15
IUPAC Name5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)nc(N3CCN(c4ccccn4)CC3)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C27H23F4N5O2S/c1-39(37,38)21-11-7-19(8-12-21)24-23(18-5-9-20(28)10-6-18)25(34-26(33-24)27(29,30)31)36-16-14-35(15-17-36)22-4-2-3-13-32-22/h2-13H,14-17H2,1H3
InChIKeyXREUCIXIAHGCDS-UHFFFAOYSA-N
XLogP5.09
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.57
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine (CID 24960127) is 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-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-c2ccc(F)cc2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine?
The InChIKey is XREUCIXIAHGCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N5O2S/c1-39(37,38)21-11-7-19(8-12-21)24-23(18-5-9-20(28)10-6-18)25(34-26(33-24)27(29,30)31)36-16-14-35(15-17-36)22-4-2-3-13-32-22/h2-13H,14-17H2,1H3.
What are the key properties of 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine?
5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine has a molecular weight of 557.57 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 24960127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).