3-phenylsulfanyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)propanamide

C18H18F3NO2S — CID 71781979

IUPAC3-phenylsulfanyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)propanamide
SMILESO=C(CCSc1ccccc1)NCC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H18F3NO2S/c19-18(20,21)17(24,14-7-3-1-4-8-14)13-22-16(23)11-12-25-15-9-5-2-6-10-15/h1-10,24H,11-13H2,(H,22,23)
InChIKeyNXPVQOAQGLBWHD-UHFFFAOYSA-N
MW369.41 g/mol
LogP3.74
Rot. Bonds7

About 3-phenylsulfanyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)propanamide

3-phenylsulfanyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)propanamide (PubChem CID 71781979) has the molecular formula C18H18F3NO2S and a molecular weight of 369.41 g/mol. Its IUPAC name is 3-phenylsulfanyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)propanamide.

Molecular Properties

Compound Name3-phenylsulfanyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)propanamide
PubChem CID71781979
Molecular FormulaC18H18F3NO2S
Molecular Weight369.41 g/mol
Exact Mass369.10
IUPAC Name3-phenylsulfanyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)propanamide
SMILESO=C(CCSc1ccccc1)NCC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H18F3NO2S/c19-18(20,21)17(24,14-7-3-1-4-8-14)13-22-16(23)11-12-25-15-9-5-2-6-10-15/h1-10,24H,11-13H2,(H,22,23)
InChIKeyNXPVQOAQGLBWHD-UHFFFAOYSA-N
XLogP3.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)propanamide?
The IUPAC name of 3-phenylsulfanyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)propanamide (CID 71781979) is 3-phenylsulfanyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)propanamide.
What is the SMILES notation for 3-phenylsulfanyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)propanamide?
The canonical SMILES for 3-phenylsulfanyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)propanamide is O=C(CCSc1ccccc1)NCC(O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 3-phenylsulfanyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)propanamide?
The InChIKey is NXPVQOAQGLBWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO2S/c19-18(20,21)17(24,14-7-3-1-4-8-14)13-22-16(23)11-12-25-15-9-5-2-6-10-15/h1-10,24H,11-13H2,(H,22,23).
What are the key properties of 3-phenylsulfanyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)propanamide?
3-phenylsulfanyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)propanamide has a molecular weight of 369.41 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)propanamide is sourced from PubChem (CID 71781979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).