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

C28H21F6N4NaO4 — CID 173102515

IUPACsodium;4-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-5-(trifluoromethyl)anilino]benzoic acid;hydride
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1ccc(C(F)(F)F)cc1Nc1ccc(C(=O)O)cc1.[H-].[Na+]
InChIInChI=1S/C28H20F6N4O4.Na.H/c1-26(2)24(41)38(20-10-6-16(13-35)21(12-20)28(32,33)34)25(42)37(26)14-17-3-7-18(27(29,30)31)11-22(17)36-19-8-4-15(5-9-19)23(39)40;;/h3-12,36H,14H2,1-2H3,(H,39,40);;/q;+1;-1
InChIKeyWZCXVMWFSCRKAZ-UHFFFAOYSA-N
MW614.48 g/mol
LogP3.90
Rot. Bonds6

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

sodium;4-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-5-(trifluoromethyl)anilino]benzoic acid;hydride (PubChem CID 173102515) has the molecular formula C28H21F6N4NaO4 and a molecular weight of 614.48 g/mol. Its IUPAC name is sodium;4-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-5-(trifluoromethyl)anilino]benzoic acid;hydride.

Molecular Properties

Compound Namesodium;4-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-5-(trifluoromethyl)anilino]benzoic acid;hydride
PubChem CID173102515
Molecular FormulaC28H21F6N4NaO4
Molecular Weight614.48 g/mol
Exact Mass614.14
IUPAC Namesodium;4-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-5-(trifluoromethyl)anilino]benzoic acid;hydride
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1ccc(C(F)(F)F)cc1Nc1ccc(C(=O)O)cc1.[H-].[Na+]
InChIInChI=1S/C28H20F6N4O4.Na.H/c1-26(2)24(41)38(20-10-6-16(13-35)21(12-20)28(32,33)34)25(42)37(26)14-17-3-7-18(27(29,30)31)11-22(17)36-19-8-4-15(5-9-19)23(39)40;;/h3-12,36H,14H2,1-2H3,(H,39,40);;/q;+1;-1
InChIKeyWZCXVMWFSCRKAZ-UHFFFAOYSA-N
XLogP3.90
TPSA113.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.48
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze sodium;4-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-5-(trifluoromethyl)anilino]benzoic acid;hydride with MolForge

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Related Compounds

3-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzoic acid
CID 68678763
4-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzene-1,3-dicarboxylic acid
CID 68677224
4-[2-[[5,5-dimethyl-3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzoic acid
CID 68677866
4-[4,4-dimethyl-2,5-dioxo-3-[[2-(4-piperidin-1-ylsulfonylanilino)phenyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 91043632
4-[4,4-dimethyl-2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 58360653
4-[3-[[2-[(2-methoxypyrimidin-5-yl)amino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 68676969
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
4-[3-[(2-chlorophenyl)methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 58360660
4-[4,4-dimethyl-2,5-dioxo-3-[(2-phenoxyphenyl)methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 58360663
1-[(2-anilinophenyl)methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethylimidazolidine-2,4-dione
CID 25211634
ethyl 2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]acetate
CID 22116931
tert-butyl [4-[4-[5-fluoro-2-[[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]phenyl]-3-oxopiperazin-1-yl] carbonate
CID 68763127

Frequently Asked Questions

What is the IUPAC name of sodium;4-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-5-(trifluoromethyl)anilino]benzoic acid;hydride?
The IUPAC name of sodium;4-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-5-(trifluoromethyl)anilino]benzoic acid;hydride (CID 173102515) is sodium;4-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-5-(trifluoromethyl)anilino]benzoic acid;hydride.
What is the SMILES notation for sodium;4-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-5-(trifluoromethyl)anilino]benzoic acid;hydride?
The canonical SMILES for sodium;4-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-5-(trifluoromethyl)anilino]benzoic acid;hydride is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1ccc(C(F)(F)F)cc1Nc1ccc(C(=O)O)cc1.[H-].[Na+].
What is the InChIKey of sodium;4-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-5-(trifluoromethyl)anilino]benzoic acid;hydride?
The InChIKey is WZCXVMWFSCRKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F6N4O4.Na.H/c1-26(2)24(41)38(20-10-6-16(13-35)21(12-20)28(32,33)34)25(42)37(26)14-17-3-7-18(27(29,30)31)11-22(17)36-19-8-4-15(5-9-19)23(39)40;;/h3-12,36H,14H2,1-2H3,(H,39,40);;/q;+1;-1.
What are the key properties of sodium;4-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-5-(trifluoromethyl)anilino]benzoic acid;hydride?
sodium;4-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-5-(trifluoromethyl)anilino]benzoic acid;hydride has a molecular weight of 614.48 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-5-(trifluoromethyl)anilino]benzoic acid;hydride is sourced from PubChem (CID 173102515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).