4-[5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol

C18H13F3N2O3S — CID 4984154

IUPAC4-[5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol
SMILESCS(=O)(=O)c1cnc(-c2ccc(O)cc2)nc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H13F3N2O3S/c1-27(25,26)15-10-22-17(11-5-7-14(24)8-6-11)23-16(15)12-3-2-4-13(9-12)18(19,20)21/h2-10,24H,1H3
InChIKeyQGPVJZWPGOIEAF-UHFFFAOYSA-N
MW394.37 g/mol
LogP3.94
Rot. Bonds3

About 4-[5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol

4-[5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol (PubChem CID 4984154) has the molecular formula C18H13F3N2O3S and a molecular weight of 394.37 g/mol. Its IUPAC name is 4-[5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name4-[5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol
PubChem CID4984154
Molecular FormulaC18H13F3N2O3S
Molecular Weight394.37 g/mol
Exact Mass394.06
IUPAC Name4-[5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol
SMILESCS(=O)(=O)c1cnc(-c2ccc(O)cc2)nc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H13F3N2O3S/c1-27(25,26)15-10-22-17(11-5-7-14(24)8-6-11)23-16(15)12-3-2-4-13(9-12)18(19,20)21/h2-10,24H,1H3
InChIKeyQGPVJZWPGOIEAF-UHFFFAOYSA-N
XLogP3.94
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol?
The IUPAC name of 4-[5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol (CID 4984154) is 4-[5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol.
What is the SMILES notation for 4-[5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol?
The canonical SMILES for 4-[5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol is CS(=O)(=O)c1cnc(-c2ccc(O)cc2)nc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol?
The InChIKey is QGPVJZWPGOIEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O3S/c1-27(25,26)15-10-22-17(11-5-7-14(24)8-6-11)23-16(15)12-3-2-4-13(9-12)18(19,20)21/h2-10,24H,1H3.
What are the key properties of 4-[5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol?
4-[5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol has a molecular weight of 394.37 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenol is sourced from PubChem (CID 4984154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).