4-[2-[[5,5-dimethyl-3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzoic acid

C27H24F3N3O6S — CID 68677866

IUPAC4-[2-[[5,5-dimethyl-3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzoic acid
SMILESCC1(C)C(=O)N(c2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)C(=O)N1Cc1ccccc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H24F3N3O6S/c1-26(2)24(36)33(19-12-13-22(40(3,38)39)20(14-19)27(28,29)30)25(37)32(26)15-17-6-4-5-7-21(17)31-18-10-8-16(9-11-18)23(34)35/h4-14,31H,15H2,1-3H3,(H,34,35)
InChIKeyVWELRHDLLSVILY-UHFFFAOYSA-N
MW575.57 g/mol
LogP5.30
Rot. Bonds7

About 4-[2-[[5,5-dimethyl-3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzoic acid

4-[2-[[5,5-dimethyl-3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzoic acid (PubChem CID 68677866) has the molecular formula C27H24F3N3O6S and a molecular weight of 575.57 g/mol. Its IUPAC name is 4-[2-[[5,5-dimethyl-3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzoic acid.

Molecular Properties

Compound Name4-[2-[[5,5-dimethyl-3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzoic acid
PubChem CID68677866
Molecular FormulaC27H24F3N3O6S
Molecular Weight575.57 g/mol
Exact Mass575.13
IUPAC Name4-[2-[[5,5-dimethyl-3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzoic acid
SMILESCC1(C)C(=O)N(c2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)C(=O)N1Cc1ccccc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H24F3N3O6S/c1-26(2)24(36)33(19-12-13-22(40(3,38)39)20(14-19)27(28,29)30)25(37)32(26)15-17-6-4-5-7-21(17)31-18-10-8-16(9-11-18)23(34)35/h4-14,31H,15H2,1-3H3,(H,34,35)
InChIKeyVWELRHDLLSVILY-UHFFFAOYSA-N
XLogP5.30
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.57
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5,5-dimethyl-3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzoic acid?
The IUPAC name of 4-[2-[[5,5-dimethyl-3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzoic acid (CID 68677866) is 4-[2-[[5,5-dimethyl-3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzoic acid.
What is the SMILES notation for 4-[2-[[5,5-dimethyl-3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzoic acid?
The canonical SMILES for 4-[2-[[5,5-dimethyl-3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzoic acid is CC1(C)C(=O)N(c2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)C(=O)N1Cc1ccccc1Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[[5,5-dimethyl-3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzoic acid?
The InChIKey is VWELRHDLLSVILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O6S/c1-26(2)24(36)33(19-12-13-22(40(3,38)39)20(14-19)27(28,29)30)25(37)32(26)15-17-6-4-5-7-21(17)31-18-10-8-16(9-11-18)23(34)35/h4-14,31H,15H2,1-3H3,(H,34,35).
What are the key properties of 4-[2-[[5,5-dimethyl-3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzoic acid?
4-[2-[[5,5-dimethyl-3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzoic acid has a molecular weight of 575.57 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5,5-dimethyl-3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzoic acid is sourced from PubChem (CID 68677866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).