N-[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

C29H24F6N6O6S2 — CID 135795907

About N-[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135795907) has the molecular formula C29H24F6N6O6S2 and a molecular weight of 730.67 g/mol. Its IUPAC name is N-[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
• PubChem CID: 135795907
• Molecular Formula: C29H24F6N6O6S2
• Molecular Weight: 730.67 g/mol
• Exact Mass: 730.11
• IUPAC Name: N-[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
• SMILES: Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(C(c3ccc(NC(=O)CSc4nc(C)cc(=O)[nH]4)c(O)c3)(C(F)(F)F)C(F)(F)F)cc2O)n1
• InChI: InChI=1S/C29H24F6N6O6S2/c1-13-7-21(44)40-25(36-13)48-11-23(46)38-17-5-3-15(9-19(17)42)27(28(30,31)32,29(33,34)35)16-4-6-18(20(43)10-16)39-24(47)12-49-26-37-14(2)8-22(45)41-26/h3-10,42-43H,11-12H2,1-2H3,(H,38,46)(H,39,47)(H,36,40,44)(H,37,41,45)
• InChIKey: ASESYAQKOMNKIK-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 190.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.67
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135795907) is N-[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(C(c3ccc(NC(=O)CSc4nc(C)cc(=O)[nH]4)c(O)c3)(C(F)(F)F)C(F)(F)F)cc2O)n1.

What is the InChIKey of N-[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?

The InChIKey is ASESYAQKOMNKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F6N6O6S2/c1-13-7-21(44)40-25(36-13)48-11-23(46)38-17-5-3-15(9-19(17)42)27(28(30,31)32,29(33,34)35)16-4-6-18(20(43)10-16)39-24(47)12-49-26-37-14(2)8-22(45)41-26/h3-10,42-43H,11-12H2,1-2H3,(H,38,46)(H,39,47)(H,36,40,44)(H,37,41,45).

What are the key properties of N-[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?

N-[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 730.67 g/mol, XLogP of 4.75, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1,1,1,3,3,3-hexafluoro-2-[3-hydroxy-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135795907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).