2-[[3-methyl-4-(trifluoromethylsulfonyl)phenyl]-pyridin-4-ylmethyl]phenol

C20H16F3NO3S — CID 91009583

IUPAC2-[[3-methyl-4-(trifluoromethylsulfonyl)phenyl]-pyridin-4-ylmethyl]phenol
SMILESCc1cc(C(c2ccncc2)c2ccccc2O)ccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H16F3NO3S/c1-13-12-15(6-7-18(13)28(26,27)20(21,22)23)19(14-8-10-24-11-9-14)16-4-2-3-5-17(16)25/h2-12,19,25H,1H3
InChIKeyMCUCXYFEZQLCFJ-UHFFFAOYSA-N
MW407.41 g/mol
LogP4.57
Rot. Bonds4

About 2-[[3-methyl-4-(trifluoromethylsulfonyl)phenyl]-pyridin-4-ylmethyl]phenol

2-[[3-methyl-4-(trifluoromethylsulfonyl)phenyl]-pyridin-4-ylmethyl]phenol (PubChem CID 91009583) has the molecular formula C20H16F3NO3S and a molecular weight of 407.41 g/mol. Its IUPAC name is 2-[[3-methyl-4-(trifluoromethylsulfonyl)phenyl]-pyridin-4-ylmethyl]phenol.

Molecular Properties

Compound Name2-[[3-methyl-4-(trifluoromethylsulfonyl)phenyl]-pyridin-4-ylmethyl]phenol
PubChem CID91009583
Molecular FormulaC20H16F3NO3S
Molecular Weight407.41 g/mol
Exact Mass407.08
IUPAC Name2-[[3-methyl-4-(trifluoromethylsulfonyl)phenyl]-pyridin-4-ylmethyl]phenol
SMILESCc1cc(C(c2ccncc2)c2ccccc2O)ccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H16F3NO3S/c1-13-12-15(6-7-18(13)28(26,27)20(21,22)23)19(14-8-10-24-11-9-14)16-4-2-3-5-17(16)25/h2-12,19,25H,1H3
InChIKeyMCUCXYFEZQLCFJ-UHFFFAOYSA-N
XLogP4.57
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-4-(trifluoromethylsulfonyl)phenyl]-pyridin-4-ylmethyl]phenol?
The IUPAC name of 2-[[3-methyl-4-(trifluoromethylsulfonyl)phenyl]-pyridin-4-ylmethyl]phenol (CID 91009583) is 2-[[3-methyl-4-(trifluoromethylsulfonyl)phenyl]-pyridin-4-ylmethyl]phenol.
What is the SMILES notation for 2-[[3-methyl-4-(trifluoromethylsulfonyl)phenyl]-pyridin-4-ylmethyl]phenol?
The canonical SMILES for 2-[[3-methyl-4-(trifluoromethylsulfonyl)phenyl]-pyridin-4-ylmethyl]phenol is Cc1cc(C(c2ccncc2)c2ccccc2O)ccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-[[3-methyl-4-(trifluoromethylsulfonyl)phenyl]-pyridin-4-ylmethyl]phenol?
The InChIKey is MCUCXYFEZQLCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO3S/c1-13-12-15(6-7-18(13)28(26,27)20(21,22)23)19(14-8-10-24-11-9-14)16-4-2-3-5-17(16)25/h2-12,19,25H,1H3.
What are the key properties of 2-[[3-methyl-4-(trifluoromethylsulfonyl)phenyl]-pyridin-4-ylmethyl]phenol?
2-[[3-methyl-4-(trifluoromethylsulfonyl)phenyl]-pyridin-4-ylmethyl]phenol has a molecular weight of 407.41 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-4-(trifluoromethylsulfonyl)phenyl]-pyridin-4-ylmethyl]phenol is sourced from PubChem (CID 91009583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).