ethyl 1-(3-cyclobutyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate

C28H28F3N4O5+ — CID 131709315

IUPACethyl 1-(3-cyclobutyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate
SMILESCCOC(=O)C1C=[N+](c2ccc3c(c2)n(C2CCC2)c(=O)n3C)C(=O)N(Cc2cccc(C(F)(F)F)c2C)C1=O
InChIInChI=1S/C28H28F3N4O5/c1-4-40-25(37)20-15-33(19-11-12-22-23(13-19)35(18-8-6-9-18)26(38)32(22)3)27(39)34(24(20)36)14-17-7-5-10-21(16(17)2)28(29,30)31/h5,7,10-13,15,18,20H,4,6,8-9,14H2,1-3H3/q+1
InChIKeyPITBUNFBRLTYBI-UHFFFAOYSA-N
MW557.55 g/mol
LogP4.45
Rot. Bonds6

About ethyl 1-(3-cyclobutyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate

ethyl 1-(3-cyclobutyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate (PubChem CID 131709315) has the molecular formula C28H28F3N4O5+ and a molecular weight of 557.55 g/mol. Its IUPAC name is ethyl 1-(3-cyclobutyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-cyclobutyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate
PubChem CID131709315
Molecular FormulaC28H28F3N4O5+
Molecular Weight557.55 g/mol
Exact Mass557.20
IUPAC Nameethyl 1-(3-cyclobutyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate
SMILESCCOC(=O)C1C=[N+](c2ccc3c(c2)n(C2CCC2)c(=O)n3C)C(=O)N(Cc2cccc(C(F)(F)F)c2C)C1=O
InChIInChI=1S/C28H28F3N4O5/c1-4-40-25(37)20-15-33(19-11-12-22-23(13-19)35(18-8-6-9-18)26(38)32(22)3)27(39)34(24(20)36)14-17-7-5-10-21(16(17)2)28(29,30)31/h5,7,10-13,15,18,20H,4,6,8-9,14H2,1-3H3/q+1
InChIKeyPITBUNFBRLTYBI-UHFFFAOYSA-N
XLogP4.45
TPSA93.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.55
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 1-(3-cyclobutyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-cyclobutyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate?
The IUPAC name of ethyl 1-(3-cyclobutyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate (CID 131709315) is ethyl 1-(3-cyclobutyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate.
What is the SMILES notation for ethyl 1-(3-cyclobutyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate?
The canonical SMILES for ethyl 1-(3-cyclobutyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate is CCOC(=O)C1C=[N+](c2ccc3c(c2)n(C2CCC2)c(=O)n3C)C(=O)N(Cc2cccc(C(F)(F)F)c2C)C1=O.
What is the InChIKey of ethyl 1-(3-cyclobutyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate?
The InChIKey is PITBUNFBRLTYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N4O5/c1-4-40-25(37)20-15-33(19-11-12-22-23(13-19)35(18-8-6-9-18)26(38)32(22)3)27(39)34(24(20)36)14-17-7-5-10-21(16(17)2)28(29,30)31/h5,7,10-13,15,18,20H,4,6,8-9,14H2,1-3H3/q+1.
What are the key properties of ethyl 1-(3-cyclobutyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate?
ethyl 1-(3-cyclobutyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate has a molecular weight of 557.55 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-cyclobutyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate is sourced from PubChem (CID 131709315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).