2-methylsulfanyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]acetamide

C19H18Cl3F3N2O2S — CID 125497851

About 2-methylsulfanyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]acetamide

2-methylsulfanyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]acetamide (PubChem CID 125497851) has the molecular formula C19H18Cl3F3N2O2S and a molecular weight of 501.79 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-methylsulfanyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]acetamide
• PubChem CID: 125497851
• Molecular Formula: C19H18Cl3F3N2O2S
• Molecular Weight: 501.79 g/mol
• Exact Mass: 500.01
• IUPAC Name: 2-methylsulfanyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]acetamide
• SMILES: CSCC(=O)NCc1ccc(NC[C@@](O)(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1
• InChI: InChI=1S/C19H18Cl3F3N2O2S/c1-30-9-16(28)26-8-11-2-4-13(5-3-11)27-10-18(29,19(23,24)25)12-6-14(20)17(22)15(21)7-12/h2-7,27,29H,8-10H2,1H3,(H,26,28)/t18-/m1/s1
• InChIKey: SYTADGWLKMUYMH-GOSISDBHSA-N
• XLogP: 5.49
• TPSA: 61.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.79
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]acetamide?

The IUPAC name of 2-methylsulfanyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]acetamide (CID 125497851) is 2-methylsulfanyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]acetamide.

What is the SMILES notation for 2-methylsulfanyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]acetamide?

The canonical SMILES for 2-methylsulfanyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]acetamide is CSCC(=O)NCc1ccc(NC[C@@](O)(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1.

What is the InChIKey of 2-methylsulfanyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]acetamide?

The InChIKey is SYTADGWLKMUYMH-GOSISDBHSA-N. The full InChI is InChI=1S/C19H18Cl3F3N2O2S/c1-30-9-16(28)26-8-11-2-4-13(5-3-11)27-10-18(29,19(23,24)25)12-6-14(20)17(22)15(21)7-12/h2-7,27,29H,8-10H2,1H3,(H,26,28)/t18-/m1/s1.

What are the key properties of 2-methylsulfanyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]acetamide?

2-methylsulfanyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]acetamide has a molecular weight of 501.79 g/mol, XLogP of 5.49, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylsulfanyl-N-[[4-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3,4,5-trichlorophenyl)propyl]amino]phenyl]methyl]acetamide is sourced from PubChem (CID 125497851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).