2-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)phenyl]sulfanylpropanamide

C18H15F6NO2S — CID 155556009

IUPAC2-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)phenyl]sulfanylpropanamide
SMILESCC(O)(CSc1ccccc1C(F)(F)F)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H15F6NO2S/c1-16(27,10-28-14-5-3-2-4-13(14)18(22,23)24)15(26)25-12-8-6-11(7-9-12)17(19,20)21/h2-9,27H,10H2,1H3,(H,25,26)
InChIKeyHRQISVWTGGMPCL-UHFFFAOYSA-N
MW423.38 g/mol
LogP5.21
Rot. Bonds5

About 2-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)phenyl]sulfanylpropanamide

2-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)phenyl]sulfanylpropanamide (PubChem CID 155556009) has the molecular formula C18H15F6NO2S and a molecular weight of 423.38 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)phenyl]sulfanylpropanamide.

Molecular Properties

Compound Name2-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)phenyl]sulfanylpropanamide
PubChem CID155556009
Molecular FormulaC18H15F6NO2S
Molecular Weight423.38 g/mol
Exact Mass423.07
IUPAC Name2-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)phenyl]sulfanylpropanamide
SMILESCC(O)(CSc1ccccc1C(F)(F)F)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H15F6NO2S/c1-16(27,10-28-14-5-3-2-4-13(14)18(22,23)24)15(26)25-12-8-6-11(7-9-12)17(19,20)21/h2-9,27H,10H2,1H3,(H,25,26)
InChIKeyHRQISVWTGGMPCL-UHFFFAOYSA-N
XLogP5.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.38
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)phenyl]sulfanylpropanamide?
The IUPAC name of 2-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)phenyl]sulfanylpropanamide (CID 155556009) is 2-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)phenyl]sulfanylpropanamide.
What is the SMILES notation for 2-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)phenyl]sulfanylpropanamide?
The canonical SMILES for 2-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)phenyl]sulfanylpropanamide is CC(O)(CSc1ccccc1C(F)(F)F)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)phenyl]sulfanylpropanamide?
The InChIKey is HRQISVWTGGMPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6NO2S/c1-16(27,10-28-14-5-3-2-4-13(14)18(22,23)24)15(26)25-12-8-6-11(7-9-12)17(19,20)21/h2-9,27H,10H2,1H3,(H,25,26).
What are the key properties of 2-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)phenyl]sulfanylpropanamide?
2-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)phenyl]sulfanylpropanamide has a molecular weight of 423.38 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)phenyl]sulfanylpropanamide is sourced from PubChem (CID 155556009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).