3,3,3-trifluoro-N-[3-fluoro-4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-2-hydroxy-2-methylpropanamide

C17H14F5NO2S — CID 23439410

IUPAC3,3,3-trifluoro-N-[3-fluoro-4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-2-hydroxy-2-methylpropanamide
SMILESCc1c(NC(=O)C(C)(O)C(F)(F)F)ccc(Sc2ccc(F)cc2)c1F
InChIInChI=1S/C17H14F5NO2S/c1-9-12(23-15(24)16(2,25)17(20,21)22)7-8-13(14(9)19)26-11-5-3-10(18)4-6-11/h3-8,25H,1-2H3,(H,23,24)
InChIKeyXMTKXKKAXBODIS-UHFFFAOYSA-N
MW391.36 g/mol
LogP4.68
Rot. Bonds4

About 3,3,3-trifluoro-N-[3-fluoro-4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-2-hydroxy-2-methylpropanamide

3,3,3-trifluoro-N-[3-fluoro-4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-2-hydroxy-2-methylpropanamide (PubChem CID 23439410) has the molecular formula C17H14F5NO2S and a molecular weight of 391.36 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[3-fluoro-4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[3-fluoro-4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-2-hydroxy-2-methylpropanamide
PubChem CID23439410
Molecular FormulaC17H14F5NO2S
Molecular Weight391.36 g/mol
Exact Mass391.07
IUPAC Name3,3,3-trifluoro-N-[3-fluoro-4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-2-hydroxy-2-methylpropanamide
SMILESCc1c(NC(=O)C(C)(O)C(F)(F)F)ccc(Sc2ccc(F)cc2)c1F
InChIInChI=1S/C17H14F5NO2S/c1-9-12(23-15(24)16(2,25)17(20,21)22)7-8-13(14(9)19)26-11-5-3-10(18)4-6-11/h3-8,25H,1-2H3,(H,23,24)
InChIKeyXMTKXKKAXBODIS-UHFFFAOYSA-N
XLogP4.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[3-fluoro-4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-2-hydroxy-2-methylpropanamide?
The IUPAC name of 3,3,3-trifluoro-N-[3-fluoro-4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-2-hydroxy-2-methylpropanamide (CID 23439410) is 3,3,3-trifluoro-N-[3-fluoro-4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[3-fluoro-4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[3-fluoro-4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-2-hydroxy-2-methylpropanamide is Cc1c(NC(=O)C(C)(O)C(F)(F)F)ccc(Sc2ccc(F)cc2)c1F.
What is the InChIKey of 3,3,3-trifluoro-N-[3-fluoro-4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-2-hydroxy-2-methylpropanamide?
The InChIKey is XMTKXKKAXBODIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F5NO2S/c1-9-12(23-15(24)16(2,25)17(20,21)22)7-8-13(14(9)19)26-11-5-3-10(18)4-6-11/h3-8,25H,1-2H3,(H,23,24).
What are the key properties of 3,3,3-trifluoro-N-[3-fluoro-4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-2-hydroxy-2-methylpropanamide?
3,3,3-trifluoro-N-[3-fluoro-4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-2-hydroxy-2-methylpropanamide has a molecular weight of 391.36 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[3-fluoro-4-(4-fluorophenyl)sulfanyl-2-methylphenyl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 23439410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).