5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-[(2R)-1-piperidin-4-ylpiperidin-2-yl]-2-(trifluoromethyl)pyrimidine

C28H30F4N4O2S — CID 68637857

IUPAC5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-[(2R)-1-piperidin-4-ylpiperidin-2-yl]-2-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)nc([C@H]3CCCCN3C3CCNCC3)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C28H30F4N4O2S/c1-39(37,38)22-11-7-19(8-12-22)25-24(18-5-9-20(29)10-6-18)26(35-27(34-25)28(30,31)32)23-4-2-3-17-36(23)21-13-15-33-16-14-21/h5-12,21,23,33H,2-4,13-17H2,1H3/t23-/m1/s1
InChIKeyCKVGPJHQORULIO-HSZRJFAPSA-N
MW562.63 g/mol
LogP5.65
Rot. Bonds5

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

5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-[(2R)-1-piperidin-4-ylpiperidin-2-yl]-2-(trifluoromethyl)pyrimidine (PubChem CID 68637857) has the molecular formula C28H30F4N4O2S and a molecular weight of 562.63 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-[(2R)-1-piperidin-4-ylpiperidin-2-yl]-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-[(2R)-1-piperidin-4-ylpiperidin-2-yl]-2-(trifluoromethyl)pyrimidine
PubChem CID68637857
Molecular FormulaC28H30F4N4O2S
Molecular Weight562.63 g/mol
Exact Mass562.20
IUPAC Name5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-[(2R)-1-piperidin-4-ylpiperidin-2-yl]-2-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)nc([C@H]3CCCCN3C3CCNCC3)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C28H30F4N4O2S/c1-39(37,38)22-11-7-19(8-12-22)25-24(18-5-9-20(29)10-6-18)26(35-27(34-25)28(30,31)32)23-4-2-3-17-36(23)21-13-15-33-16-14-21/h5-12,21,23,33H,2-4,13-17H2,1H3/t23-/m1/s1
InChIKeyCKVGPJHQORULIO-HSZRJFAPSA-N
XLogP5.65
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.63
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-[(2R)-1-piperidin-4-ylpiperidin-2-yl]-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-[(2R)-1-piperidin-4-ylpiperidin-2-yl]-2-(trifluoromethyl)pyrimidine (CID 68637857) is 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-[(2R)-1-piperidin-4-ylpiperidin-2-yl]-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-[(2R)-1-piperidin-4-ylpiperidin-2-yl]-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-[(2R)-1-piperidin-4-ylpiperidin-2-yl]-2-(trifluoromethyl)pyrimidine is CS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)nc([C@H]3CCCCN3C3CCNCC3)c2-c2ccc(F)cc2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-[(2R)-1-piperidin-4-ylpiperidin-2-yl]-2-(trifluoromethyl)pyrimidine?
The InChIKey is CKVGPJHQORULIO-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H30F4N4O2S/c1-39(37,38)22-11-7-19(8-12-22)25-24(18-5-9-20(29)10-6-18)26(35-27(34-25)28(30,31)32)23-4-2-3-17-36(23)21-13-15-33-16-14-21/h5-12,21,23,33H,2-4,13-17H2,1H3/t23-/m1/s1.
What are the key properties of 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-[(2R)-1-piperidin-4-ylpiperidin-2-yl]-2-(trifluoromethyl)pyrimidine?
5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-[(2R)-1-piperidin-4-ylpiperidin-2-yl]-2-(trifluoromethyl)pyrimidine has a molecular weight of 562.63 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-[(2R)-1-piperidin-4-ylpiperidin-2-yl]-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 68637857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).