[(2R)-1-[4-cyano-3-(trifluoromethyl)anilino]-3-(4-fluorophenyl)sulfanyl-2-methyl-1-oxopropan-2-yl]oxymethyl dihydrogen phosphate

C19H17F4N2O6PS — CID 143992152

About [(2R)-1-[4-cyano-3-(trifluoromethyl)anilino]-3-(4-fluorophenyl)sulfanyl-2-methyl-1-oxopropan-2-yl]oxymethyl dihydrogen phosphate

[(2R)-1-[4-cyano-3-(trifluoromethyl)anilino]-3-(4-fluorophenyl)sulfanyl-2-methyl-1-oxopropan-2-yl]oxymethyl dihydrogen phosphate (PubChem CID 143992152) has the molecular formula C19H17F4N2O6PS and a molecular weight of 508.39 g/mol. Its IUPAC name is [(2R)-1-[4-cyano-3-(trifluoromethyl)anilino]-3-(4-fluorophenyl)sulfanyl-2-methyl-1-oxopropan-2-yl]oxymethyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R)-1-[4-cyano-3-(trifluoromethyl)anilino]-3-(4-fluorophenyl)sulfanyl-2-methyl-1-oxopropan-2-yl]oxymethyl dihydrogen phosphate
• PubChem CID: 143992152
• Molecular Formula: C19H17F4N2O6PS
• Molecular Weight: 508.39 g/mol
• Exact Mass: 508.05
• IUPAC Name: [(2R)-1-[4-cyano-3-(trifluoromethyl)anilino]-3-(4-fluorophenyl)sulfanyl-2-methyl-1-oxopropan-2-yl]oxymethyl dihydrogen phosphate
• SMILES: C[C@@](CSc1ccc(F)cc1)(OCOP(=O)(O)O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
• InChI: InChI=1S/C19H17F4N2O6PS/c1-18(30-11-31-32(27,28)29,10-33-15-6-3-13(20)4-7-15)17(26)25-14-5-2-12(9-24)16(8-14)19(21,22)23/h2-8H,10-11H2,1H3,(H,25,26)(H2,27,28,29)/t18-/m0/s1
• InChIKey: ZKNQTEJBXIOBRA-SFHVURJKSA-N
• XLogP: 4.29
• TPSA: 128.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.39
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-cyano-3-(trifluoromethyl)anilino]-3-(4-fluorophenyl)sulfanyl-2-methyl-1-oxopropan-2-yl]oxymethyl dihydrogen phosphate?

The IUPAC name of [(2R)-1-[4-cyano-3-(trifluoromethyl)anilino]-3-(4-fluorophenyl)sulfanyl-2-methyl-1-oxopropan-2-yl]oxymethyl dihydrogen phosphate (CID 143992152) is [(2R)-1-[4-cyano-3-(trifluoromethyl)anilino]-3-(4-fluorophenyl)sulfanyl-2-methyl-1-oxopropan-2-yl]oxymethyl dihydrogen phosphate.

What is the SMILES notation for [(2R)-1-[4-cyano-3-(trifluoromethyl)anilino]-3-(4-fluorophenyl)sulfanyl-2-methyl-1-oxopropan-2-yl]oxymethyl dihydrogen phosphate?

The canonical SMILES for [(2R)-1-[4-cyano-3-(trifluoromethyl)anilino]-3-(4-fluorophenyl)sulfanyl-2-methyl-1-oxopropan-2-yl]oxymethyl dihydrogen phosphate is C[C@@](CSc1ccc(F)cc1)(OCOP(=O)(O)O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.

What is the InChIKey of [(2R)-1-[4-cyano-3-(trifluoromethyl)anilino]-3-(4-fluorophenyl)sulfanyl-2-methyl-1-oxopropan-2-yl]oxymethyl dihydrogen phosphate?

The InChIKey is ZKNQTEJBXIOBRA-SFHVURJKSA-N. The full InChI is InChI=1S/C19H17F4N2O6PS/c1-18(30-11-31-32(27,28)29,10-33-15-6-3-13(20)4-7-15)17(26)25-14-5-2-12(9-24)16(8-14)19(21,22)23/h2-8H,10-11H2,1H3,(H,25,26)(H2,27,28,29)/t18-/m0/s1.

What are the key properties of [(2R)-1-[4-cyano-3-(trifluoromethyl)anilino]-3-(4-fluorophenyl)sulfanyl-2-methyl-1-oxopropan-2-yl]oxymethyl dihydrogen phosphate?

[(2R)-1-[4-cyano-3-(trifluoromethyl)anilino]-3-(4-fluorophenyl)sulfanyl-2-methyl-1-oxopropan-2-yl]oxymethyl dihydrogen phosphate has a molecular weight of 508.39 g/mol, XLogP of 4.29, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[4-cyano-3-(trifluoromethyl)anilino]-3-(4-fluorophenyl)sulfanyl-2-methyl-1-oxopropan-2-yl]oxymethyl dihydrogen phosphate is sourced from PubChem (CID 143992152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).