6-(3-fluorophenyl)-4-hydroxy-8-methyl-7-phenyl-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione

C28H17F4NO4S — CID 59240819

IUPAC6-(3-fluorophenyl)-4-hydroxy-8-methyl-7-phenyl-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione
SMILESCc1c(-c2ccccc2)n(-c2cccc(F)c2)c(=O)c2c(O)c(Sc3ccccc3C(F)(F)F)c(=O)oc12
InChIInChI=1S/C28H17F4NO4S/c1-15-22(16-8-3-2-4-9-16)33(18-11-7-10-17(29)14-18)26(35)21-23(34)25(27(36)37-24(15)21)38-20-13-6-5-12-19(20)28(30,31)32/h2-14,34H,1H3
InChIKeyVLQAWSGJFLWXHN-UHFFFAOYSA-N
MW539.51 g/mol
LogP6.93
Rot. Bonds4

About 6-(3-fluorophenyl)-4-hydroxy-8-methyl-7-phenyl-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione

6-(3-fluorophenyl)-4-hydroxy-8-methyl-7-phenyl-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione (PubChem CID 59240819) has the molecular formula C28H17F4NO4S and a molecular weight of 539.51 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-4-hydroxy-8-methyl-7-phenyl-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione.

Molecular Properties

Compound Name6-(3-fluorophenyl)-4-hydroxy-8-methyl-7-phenyl-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione
PubChem CID59240819
Molecular FormulaC28H17F4NO4S
Molecular Weight539.51 g/mol
Exact Mass539.08
IUPAC Name6-(3-fluorophenyl)-4-hydroxy-8-methyl-7-phenyl-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione
SMILESCc1c(-c2ccccc2)n(-c2cccc(F)c2)c(=O)c2c(O)c(Sc3ccccc3C(F)(F)F)c(=O)oc12
InChIInChI=1S/C28H17F4NO4S/c1-15-22(16-8-3-2-4-9-16)33(18-11-7-10-17(29)14-18)26(35)21-23(34)25(27(36)37-24(15)21)38-20-13-6-5-12-19(20)28(30,31)32/h2-14,34H,1H3
InChIKeyVLQAWSGJFLWXHN-UHFFFAOYSA-N
XLogP6.93
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.51
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-4-hydroxy-8-methyl-7-phenyl-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione?
The IUPAC name of 6-(3-fluorophenyl)-4-hydroxy-8-methyl-7-phenyl-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione (CID 59240819) is 6-(3-fluorophenyl)-4-hydroxy-8-methyl-7-phenyl-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione.
What is the SMILES notation for 6-(3-fluorophenyl)-4-hydroxy-8-methyl-7-phenyl-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione?
The canonical SMILES for 6-(3-fluorophenyl)-4-hydroxy-8-methyl-7-phenyl-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione is Cc1c(-c2ccccc2)n(-c2cccc(F)c2)c(=O)c2c(O)c(Sc3ccccc3C(F)(F)F)c(=O)oc12.
What is the InChIKey of 6-(3-fluorophenyl)-4-hydroxy-8-methyl-7-phenyl-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione?
The InChIKey is VLQAWSGJFLWXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F4NO4S/c1-15-22(16-8-3-2-4-9-16)33(18-11-7-10-17(29)14-18)26(35)21-23(34)25(27(36)37-24(15)21)38-20-13-6-5-12-19(20)28(30,31)32/h2-14,34H,1H3.
What are the key properties of 6-(3-fluorophenyl)-4-hydroxy-8-methyl-7-phenyl-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione?
6-(3-fluorophenyl)-4-hydroxy-8-methyl-7-phenyl-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione has a molecular weight of 539.51 g/mol, XLogP of 6.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-4-hydroxy-8-methyl-7-phenyl-3-[2-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione is sourced from PubChem (CID 59240819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).