1-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylpiperidin-4-ol

C23H23F3N4O3S — CID 118307607

IUPAC1-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylpiperidin-4-ol
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(S(=O)(=O)N3CCC(O)CC3)c2)c1
InChIInChI=1S/C23H23F3N4O3S/c1-15-11-17(13-18(12-15)28-22-27-8-5-21(29-22)23(24,25)26)16-3-2-4-20(14-16)34(32,33)30-9-6-19(31)7-10-30/h2-5,8,11-14,19,31H,6-7,9-10H2,1H3,(H,27,28,29)
InChIKeyUJTKXMJYZBGPPM-UHFFFAOYSA-N
MW492.52 g/mol
LogP4.36
Rot. Bonds5

About 1-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylpiperidin-4-ol

1-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylpiperidin-4-ol (PubChem CID 118307607) has the molecular formula C23H23F3N4O3S and a molecular weight of 492.52 g/mol. Its IUPAC name is 1-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylpiperidin-4-ol.

Molecular Properties

Compound Name1-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylpiperidin-4-ol
PubChem CID118307607
Molecular FormulaC23H23F3N4O3S
Molecular Weight492.52 g/mol
Exact Mass492.14
IUPAC Name1-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylpiperidin-4-ol
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(S(=O)(=O)N3CCC(O)CC3)c2)c1
InChIInChI=1S/C23H23F3N4O3S/c1-15-11-17(13-18(12-15)28-22-27-8-5-21(29-22)23(24,25)26)16-3-2-4-20(14-16)34(32,33)30-9-6-19(31)7-10-30/h2-5,8,11-14,19,31H,6-7,9-10H2,1H3,(H,27,28,29)
InChIKeyUJTKXMJYZBGPPM-UHFFFAOYSA-N
XLogP4.36
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylpiperidin-4-ol?
The IUPAC name of 1-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylpiperidin-4-ol (CID 118307607) is 1-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylpiperidin-4-ol.
What is the SMILES notation for 1-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylpiperidin-4-ol?
The canonical SMILES for 1-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylpiperidin-4-ol is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(S(=O)(=O)N3CCC(O)CC3)c2)c1.
What is the InChIKey of 1-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylpiperidin-4-ol?
The InChIKey is UJTKXMJYZBGPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3S/c1-15-11-17(13-18(12-15)28-22-27-8-5-21(29-22)23(24,25)26)16-3-2-4-20(14-16)34(32,33)30-9-6-19(31)7-10-30/h2-5,8,11-14,19,31H,6-7,9-10H2,1H3,(H,27,28,29).
What are the key properties of 1-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylpiperidin-4-ol?
1-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylpiperidin-4-ol has a molecular weight of 492.52 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylpiperidin-4-ol is sourced from PubChem (CID 118307607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).