methyl 6-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexanoate

C27H26F4N4O4S — CID 151336811

About methyl 6-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexanoate

methyl 6-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexanoate (PubChem CID 151336811) has the molecular formula C27H26F4N4O4S and a molecular weight of 578.59 g/mol. Its IUPAC name is methyl 6-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexanoate.

Molecular Properties

• Compound Name: methyl 6-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexanoate
• PubChem CID: 151336811
• Molecular Formula: C27H26F4N4O4S
• Molecular Weight: 578.59 g/mol
• Exact Mass: 578.16
• IUPAC Name: methyl 6-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexanoate
• SMILES: COC(=O)CCCCCNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
• InChI: InChI=1S/C27H26F4N4O4S/c1-26(2)24(38)34(17-9-8-16(15-32)20(13-17)27(29,30)31)25(40)35(26)18-10-11-19(21(28)14-18)23(37)33-12-6-4-5-7-22(36)39-3/h8-11,13-14H,4-7,12H2,1-3H3,(H,33,37)
• InChIKey: OJPMEWITKAPMCS-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 102.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.59
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexanoate?

The IUPAC name of methyl 6-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexanoate (CID 151336811) is methyl 6-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexanoate.

What is the SMILES notation for methyl 6-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexanoate?

The canonical SMILES for methyl 6-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexanoate is COC(=O)CCCCCNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F.

What is the InChIKey of methyl 6-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexanoate?

The InChIKey is OJPMEWITKAPMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N4O4S/c1-26(2)24(38)34(17-9-8-16(15-32)20(13-17)27(29,30)31)25(40)35(26)18-10-11-19(21(28)14-18)23(37)33-12-6-4-5-7-22(36)39-3/h8-11,13-14H,4-7,12H2,1-3H3,(H,33,37).

What are the key properties of methyl 6-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexanoate?

methyl 6-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexanoate has a molecular weight of 578.59 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexanoate is sourced from PubChem (CID 151336811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).