2,2,2-trifluoro-N-[3-hydroxy-3-[3-[(1-hydroxycyclohexyl)methylsulfanyl]phenyl]propyl]acetamide

C18H24F3NO3S — CID 87519319

IUPAC2,2,2-trifluoro-N-[3-hydroxy-3-[3-[(1-hydroxycyclohexyl)methylsulfanyl]phenyl]propyl]acetamide
SMILESO=C(NCCC(O)c1cccc(SCC2(O)CCCCC2)c1)C(F)(F)F
InChIInChI=1S/C18H24F3NO3S/c19-18(20,21)16(24)22-10-7-15(23)13-5-4-6-14(11-13)26-12-17(25)8-2-1-3-9-17/h4-6,11,15,23,25H,1-3,7-10,12H2,(H,22,24)
InChIKeyBWPQFHBFVDANDB-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.58
Rot. Bonds7

About 2,2,2-trifluoro-N-[3-hydroxy-3-[3-[(1-hydroxycyclohexyl)methylsulfanyl]phenyl]propyl]acetamide

2,2,2-trifluoro-N-[3-hydroxy-3-[3-[(1-hydroxycyclohexyl)methylsulfanyl]phenyl]propyl]acetamide (PubChem CID 87519319) has the molecular formula C18H24F3NO3S and a molecular weight of 391.46 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-hydroxy-3-[3-[(1-hydroxycyclohexyl)methylsulfanyl]phenyl]propyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-hydroxy-3-[3-[(1-hydroxycyclohexyl)methylsulfanyl]phenyl]propyl]acetamide
PubChem CID87519319
Molecular FormulaC18H24F3NO3S
Molecular Weight391.46 g/mol
Exact Mass391.14
IUPAC Name2,2,2-trifluoro-N-[3-hydroxy-3-[3-[(1-hydroxycyclohexyl)methylsulfanyl]phenyl]propyl]acetamide
SMILESO=C(NCCC(O)c1cccc(SCC2(O)CCCCC2)c1)C(F)(F)F
InChIInChI=1S/C18H24F3NO3S/c19-18(20,21)16(24)22-10-7-15(23)13-5-4-6-14(11-13)26-12-17(25)8-2-1-3-9-17/h4-6,11,15,23,25H,1-3,7-10,12H2,(H,22,24)
InChIKeyBWPQFHBFVDANDB-UHFFFAOYSA-N
XLogP3.58
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2,2,2-trifluoro-N-[3-hydroxy-3-[3-[(1-hydroxycyclohexyl)methylsulfanyl]phenyl]propyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-hydroxy-3-[3-[(1-hydroxycyclohexyl)methylsulfanyl]phenyl]propyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-hydroxy-3-[3-[(1-hydroxycyclohexyl)methylsulfanyl]phenyl]propyl]acetamide (CID 87519319) is 2,2,2-trifluoro-N-[3-hydroxy-3-[3-[(1-hydroxycyclohexyl)methylsulfanyl]phenyl]propyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-hydroxy-3-[3-[(1-hydroxycyclohexyl)methylsulfanyl]phenyl]propyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-hydroxy-3-[3-[(1-hydroxycyclohexyl)methylsulfanyl]phenyl]propyl]acetamide is O=C(NCCC(O)c1cccc(SCC2(O)CCCCC2)c1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[3-hydroxy-3-[3-[(1-hydroxycyclohexyl)methylsulfanyl]phenyl]propyl]acetamide?
The InChIKey is BWPQFHBFVDANDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO3S/c19-18(20,21)16(24)22-10-7-15(23)13-5-4-6-14(11-13)26-12-17(25)8-2-1-3-9-17/h4-6,11,15,23,25H,1-3,7-10,12H2,(H,22,24).
What are the key properties of 2,2,2-trifluoro-N-[3-hydroxy-3-[3-[(1-hydroxycyclohexyl)methylsulfanyl]phenyl]propyl]acetamide?
2,2,2-trifluoro-N-[3-hydroxy-3-[3-[(1-hydroxycyclohexyl)methylsulfanyl]phenyl]propyl]acetamide has a molecular weight of 391.46 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-hydroxy-3-[3-[(1-hydroxycyclohexyl)methylsulfanyl]phenyl]propyl]acetamide is sourced from PubChem (CID 87519319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).