5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(1-piperidin-4-ylpiperidin-1-ium-1-yl)-2-(trifluoromethyl)pyrimidine

C28H31F4N4O2S+ — CID 69326555

IUPAC5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(1-piperidin-4-ylpiperidin-1-ium-1-yl)-2-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)nc([N+]3(C4CCNCC4)CCCCC3)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C28H31F4N4O2S/c1-39(37,38)23-11-7-20(8-12-23)25-24(19-5-9-21(29)10-6-19)26(35-27(34-25)28(30,31)32)36(17-3-2-4-18-36)22-13-15-33-16-14-22/h5-12,22,33H,2-4,13-18H2,1H3/q+1
InChIKeySBMBAZYMTKTZLW-UHFFFAOYSA-N
MW563.64 g/mol
LogP5.62
Rot. Bonds5

About 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(1-piperidin-4-ylpiperidin-1-ium-1-yl)-2-(trifluoromethyl)pyrimidine

5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(1-piperidin-4-ylpiperidin-1-ium-1-yl)-2-(trifluoromethyl)pyrimidine (PubChem CID 69326555) has the molecular formula C28H31F4N4O2S+ and a molecular weight of 563.64 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(1-piperidin-4-ylpiperidin-1-ium-1-yl)-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(1-piperidin-4-ylpiperidin-1-ium-1-yl)-2-(trifluoromethyl)pyrimidine
PubChem CID69326555
Molecular FormulaC28H31F4N4O2S+
Molecular Weight563.64 g/mol
Exact Mass563.21
IUPAC Name5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(1-piperidin-4-ylpiperidin-1-ium-1-yl)-2-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)nc([N+]3(C4CCNCC4)CCCCC3)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C28H31F4N4O2S/c1-39(37,38)23-11-7-20(8-12-23)25-24(19-5-9-21(29)10-6-19)26(35-27(34-25)28(30,31)32)36(17-3-2-4-18-36)22-13-15-33-16-14-22/h5-12,22,33H,2-4,13-18H2,1H3/q+1
InChIKeySBMBAZYMTKTZLW-UHFFFAOYSA-N
XLogP5.62
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.64
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(1-piperidin-4-ylpiperidin-1-ium-1-yl)-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(1-piperidin-4-ylpiperidin-1-ium-1-yl)-2-(trifluoromethyl)pyrimidine (CID 69326555) is 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(1-piperidin-4-ylpiperidin-1-ium-1-yl)-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(1-piperidin-4-ylpiperidin-1-ium-1-yl)-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(1-piperidin-4-ylpiperidin-1-ium-1-yl)-2-(trifluoromethyl)pyrimidine is CS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)nc([N+]3(C4CCNCC4)CCCCC3)c2-c2ccc(F)cc2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(1-piperidin-4-ylpiperidin-1-ium-1-yl)-2-(trifluoromethyl)pyrimidine?
The InChIKey is SBMBAZYMTKTZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F4N4O2S/c1-39(37,38)23-11-7-20(8-12-23)25-24(19-5-9-21(29)10-6-19)26(35-27(34-25)28(30,31)32)36(17-3-2-4-18-36)22-13-15-33-16-14-22/h5-12,22,33H,2-4,13-18H2,1H3/q+1.
What are the key properties of 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(1-piperidin-4-ylpiperidin-1-ium-1-yl)-2-(trifluoromethyl)pyrimidine?
5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(1-piperidin-4-ylpiperidin-1-ium-1-yl)-2-(trifluoromethyl)pyrimidine has a molecular weight of 563.64 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(1-piperidin-4-ylpiperidin-1-ium-1-yl)-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 69326555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).