[[4-[[[hydroxy-[6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]methyl]phenyl]-methylidene-oxo-λ6-sulfanyl]cyanamide

C26H27F3N4O3S — CID 123227018

About [[4-[[[hydroxy-[6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]methyl]phenyl]-methylidene-oxo-λ6-sulfanyl]cyanamide

[[4-[[[hydroxy-[6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]methyl]phenyl]-methylidene-oxo-λ6-sulfanyl]cyanamide (PubChem CID 123227018) has the molecular formula C26H27F3N4O3S and a molecular weight of 532.59 g/mol. Its IUPAC name is [[4-[[[hydroxy-[6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]methyl]phenyl]-methylidene-oxo-λ6-sulfanyl]cyanamide.

Molecular Properties

• Compound Name: [[4-[[[hydroxy-[6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]methyl]phenyl]-methylidene-oxo-λ6-sulfanyl]cyanamide
• PubChem CID: 123227018
• Molecular Formula: C26H27F3N4O3S
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.18
• IUPAC Name: [[4-[[[hydroxy-[6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]methyl]phenyl]-methylidene-oxo-λ6-sulfanyl]cyanamide
• SMILES: C=S(=O)(NC#N)c1ccc(CNC(O)c2cn(C(C)C)c(C)c(-c3cccc(C(F)(F)F)c3)c2=O)cc1
• InChI: InChI=1S/C26H27F3N4O3S/c1-16(2)33-14-22(24(34)23(17(33)3)19-6-5-7-20(12-19)26(27,28)29)25(35)31-13-18-8-10-21(11-9-18)37(4,36)32-15-30/h5-12,14,16,25,31,35H,4,13H2,1-3H3,(H,32,36)
• InChIKey: NSDIPIYKATVZSY-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 107.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-[[[hydroxy-[6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]methyl]phenyl]-methylidene-oxo-λ6-sulfanyl]cyanamide?

The IUPAC name of [[4-[[[hydroxy-[6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]methyl]phenyl]-methylidene-oxo-λ6-sulfanyl]cyanamide (CID 123227018) is [[4-[[[hydroxy-[6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]methyl]phenyl]-methylidene-oxo-λ6-sulfanyl]cyanamide.

What is the SMILES notation for [[4-[[[hydroxy-[6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]methyl]phenyl]-methylidene-oxo-λ6-sulfanyl]cyanamide?

The canonical SMILES for [[4-[[[hydroxy-[6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]methyl]phenyl]-methylidene-oxo-λ6-sulfanyl]cyanamide is C=S(=O)(NC#N)c1ccc(CNC(O)c2cn(C(C)C)c(C)c(-c3cccc(C(F)(F)F)c3)c2=O)cc1.

What is the InChIKey of [[4-[[[hydroxy-[6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]methyl]phenyl]-methylidene-oxo-λ6-sulfanyl]cyanamide?

The InChIKey is NSDIPIYKATVZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3S/c1-16(2)33-14-22(24(34)23(17(33)3)19-6-5-7-20(12-19)26(27,28)29)25(35)31-13-18-8-10-21(11-9-18)37(4,36)32-15-30/h5-12,14,16,25,31,35H,4,13H2,1-3H3,(H,32,36).

What are the key properties of [[4-[[[hydroxy-[6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]methyl]phenyl]-methylidene-oxo-λ6-sulfanyl]cyanamide?

[[4-[[[hydroxy-[6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]methyl]phenyl]-methylidene-oxo-λ6-sulfanyl]cyanamide has a molecular weight of 532.59 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[[[hydroxy-[6-methyl-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]amino]methyl]phenyl]-methylidene-oxo-λ6-sulfanyl]cyanamide is sourced from PubChem (CID 123227018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).