[3,3,3-trifluoro-2-methyl-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl]propyl] 2-(2-aminopropan-2-yl)-2,4,4-trimethylpentanoate

C37H47F6NO5S — CID 155262506

About [3,3,3-trifluoro-2-methyl-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl]propyl] 2-(2-aminopropan-2-yl)-2,4,4-trimethylpentanoate

[3,3,3-trifluoro-2-methyl-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl]propyl] 2-(2-aminopropan-2-yl)-2,4,4-trimethylpentanoate (PubChem CID 155262506) has the molecular formula C37H47F6NO5S and a molecular weight of 731.84 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-methyl-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl]propyl] 2-(2-aminopropan-2-yl)-2,4,4-trimethylpentanoate.

Molecular Properties

• Compound Name: [3,3,3-trifluoro-2-methyl-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl]propyl] 2-(2-aminopropan-2-yl)-2,4,4-trimethylpentanoate
• PubChem CID: 155262506
• Molecular Formula: C37H47F6NO5S
• Molecular Weight: 731.84 g/mol
• Exact Mass: 731.31
• IUPAC Name: [3,3,3-trifluoro-2-methyl-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl]propyl] 2-(2-aminopropan-2-yl)-2,4,4-trimethylpentanoate
• SMILES: CCCCCc1ccc(-c2cc3ccc(SCC(C)(COC(=O)C(C)(CC(C)(C)C)C(C)(C)N)C(F)(F)F)cc3oc2=O)c(OC(F)(F)F)c1
• InChI: InChI=1S/C37H47F6NO5S/c1-9-10-11-12-23-13-16-26(29(17-23)49-37(41,42)43)27-18-24-14-15-25(19-28(24)48-30(27)45)50-22-34(7,36(38,39)40)21-47-31(46)35(8,33(5,6)44)20-32(2,3)4/h13-19H,9-12,20-22,44H2,1-8H3
• InChIKey: UHFJEATVKSMVSB-UHFFFAOYSA-N
• XLogP: 10.48
• TPSA: 91.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.84
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,3,3-trifluoro-2-methyl-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl]propyl] 2-(2-aminopropan-2-yl)-2,4,4-trimethylpentanoate?

The IUPAC name of [3,3,3-trifluoro-2-methyl-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl]propyl] 2-(2-aminopropan-2-yl)-2,4,4-trimethylpentanoate (CID 155262506) is [3,3,3-trifluoro-2-methyl-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl]propyl] 2-(2-aminopropan-2-yl)-2,4,4-trimethylpentanoate.

What is the SMILES notation for [3,3,3-trifluoro-2-methyl-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl]propyl] 2-(2-aminopropan-2-yl)-2,4,4-trimethylpentanoate?

The canonical SMILES for [3,3,3-trifluoro-2-methyl-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl]propyl] 2-(2-aminopropan-2-yl)-2,4,4-trimethylpentanoate is CCCCCc1ccc(-c2cc3ccc(SCC(C)(COC(=O)C(C)(CC(C)(C)C)C(C)(C)N)C(F)(F)F)cc3oc2=O)c(OC(F)(F)F)c1.

What is the InChIKey of [3,3,3-trifluoro-2-methyl-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl]propyl] 2-(2-aminopropan-2-yl)-2,4,4-trimethylpentanoate?

The InChIKey is UHFJEATVKSMVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47F6NO5S/c1-9-10-11-12-23-13-16-26(29(17-23)49-37(41,42)43)27-18-24-14-15-25(19-28(24)48-30(27)45)50-22-34(7,36(38,39)40)21-47-31(46)35(8,33(5,6)44)20-32(2,3)4/h13-19H,9-12,20-22,44H2,1-8H3.

What are the key properties of [3,3,3-trifluoro-2-methyl-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl]propyl] 2-(2-aminopropan-2-yl)-2,4,4-trimethylpentanoate?

[3,3,3-trifluoro-2-methyl-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl]propyl] 2-(2-aminopropan-2-yl)-2,4,4-trimethylpentanoate has a molecular weight of 731.84 g/mol, XLogP of 10.48, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3,3,3-trifluoro-2-methyl-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylmethyl]propyl] 2-(2-aminopropan-2-yl)-2,4,4-trimethylpentanoate is sourced from PubChem (CID 155262506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).