4-[4,4-dimethyl-3-[[2-[4-morpholin-4-ylsulfonyl-3-(trifluoromethyl)anilino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C31H27F6N5O5S — CID 91051904

About 4-[4,4-dimethyl-3-[[2-[4-morpholin-4-ylsulfonyl-3-(trifluoromethyl)anilino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4,4-dimethyl-3-[[2-[4-morpholin-4-ylsulfonyl-3-(trifluoromethyl)anilino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 91051904) has the molecular formula C31H27F6N5O5S and a molecular weight of 695.64 g/mol. Its IUPAC name is 4-[4,4-dimethyl-3-[[2-[4-morpholin-4-ylsulfonyl-3-(trifluoromethyl)anilino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[4,4-dimethyl-3-[[2-[4-morpholin-4-ylsulfonyl-3-(trifluoromethyl)anilino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 91051904
• Molecular Formula: C31H27F6N5O5S
• Molecular Weight: 695.64 g/mol
• Exact Mass: 695.16
• IUPAC Name: 4-[4,4-dimethyl-3-[[2-[4-morpholin-4-ylsulfonyl-3-(trifluoromethyl)anilino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1ccccc1Nc1ccc(S(=O)(=O)N2CCOCC2)c(C(F)(F)F)c1
• InChI: InChI=1S/C31H27F6N5O5S/c1-29(2)27(43)42(22-9-7-19(17-38)23(16-22)30(32,33)34)28(44)41(29)18-20-5-3-4-6-25(20)39-21-8-10-26(24(15-21)31(35,36)37)48(45,46)40-11-13-47-14-12-40/h3-10,15-16,39H,11-14,18H2,1-2H3
• InChIKey: OLZPHLYFHXRLJK-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 123.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.64
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-3-[[2-[4-morpholin-4-ylsulfonyl-3-(trifluoromethyl)anilino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[4,4-dimethyl-3-[[2-[4-morpholin-4-ylsulfonyl-3-(trifluoromethyl)anilino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 91051904) is 4-[4,4-dimethyl-3-[[2-[4-morpholin-4-ylsulfonyl-3-(trifluoromethyl)anilino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[4,4-dimethyl-3-[[2-[4-morpholin-4-ylsulfonyl-3-(trifluoromethyl)anilino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[4,4-dimethyl-3-[[2-[4-morpholin-4-ylsulfonyl-3-(trifluoromethyl)anilino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1ccccc1Nc1ccc(S(=O)(=O)N2CCOCC2)c(C(F)(F)F)c1.

What is the InChIKey of 4-[4,4-dimethyl-3-[[2-[4-morpholin-4-ylsulfonyl-3-(trifluoromethyl)anilino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is OLZPHLYFHXRLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F6N5O5S/c1-29(2)27(43)42(22-9-7-19(17-38)23(16-22)30(32,33)34)28(44)41(29)18-20-5-3-4-6-25(20)39-21-8-10-26(24(15-21)31(35,36)37)48(45,46)40-11-13-47-14-12-40/h3-10,15-16,39H,11-14,18H2,1-2H3.

What are the key properties of 4-[4,4-dimethyl-3-[[2-[4-morpholin-4-ylsulfonyl-3-(trifluoromethyl)anilino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[4,4-dimethyl-3-[[2-[4-morpholin-4-ylsulfonyl-3-(trifluoromethyl)anilino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 695.64 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4,4-dimethyl-3-[[2-[4-morpholin-4-ylsulfonyl-3-(trifluoromethyl)anilino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 91051904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).