1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-pyrimidin-1-ium-5-carboxylic acid

C25H22F3N4O5+ — CID 131709520

IUPAC1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-pyrimidin-1-ium-5-carboxylic acid
SMILESCn1c(=O)n(C)c2cc([N+]3=CC(C(=O)O)C(=O)N([C@@H]4CCCc5c4cccc5C(F)(F)F)C3=O)ccc21
InChIInChI=1S/C25H21F3N4O5/c1-29-19-10-9-13(11-20(19)30(2)23(29)36)31-12-16(22(34)35)21(33)32(24(31)37)18-8-4-5-14-15(18)6-3-7-17(14)25(26,27)28/h3,6-7,9-12,16,18H,4-5,8H2,1-2H3/p+1/t16?,18-/m1/s1
InChIKeyZVWYRJYYZDYJIR-UHUGOGIASA-O
MW515.47 g/mol
LogP3.35
Rot. Bonds3

About 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-pyrimidin-1-ium-5-carboxylic acid

1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-pyrimidin-1-ium-5-carboxylic acid (PubChem CID 131709520) has the molecular formula C25H22F3N4O5+ and a molecular weight of 515.47 g/mol. Its IUPAC name is 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-pyrimidin-1-ium-5-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-pyrimidin-1-ium-5-carboxylic acid
PubChem CID131709520
Molecular FormulaC25H22F3N4O5+
Molecular Weight515.47 g/mol
Exact Mass515.15
IUPAC Name1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-pyrimidin-1-ium-5-carboxylic acid
SMILESCn1c(=O)n(C)c2cc([N+]3=CC(C(=O)O)C(=O)N([C@@H]4CCCc5c4cccc5C(F)(F)F)C3=O)ccc21
InChIInChI=1S/C25H21F3N4O5/c1-29-19-10-9-13(11-20(19)30(2)23(29)36)31-12-16(22(34)35)21(33)32(24(31)37)18-8-4-5-14-15(18)6-3-7-17(14)25(26,27)28/h3,6-7,9-12,16,18H,4-5,8H2,1-2H3/p+1/t16?,18-/m1/s1
InChIKeyZVWYRJYYZDYJIR-UHUGOGIASA-O
XLogP3.35
TPSA104.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-pyrimidin-1-ium-5-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-[3-(Cyclopropylmethyl)-1-methyl-2-oxobenzimidazol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
CID 131709396
1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid
CID 131709463
1-[1-methyl-2-oxo-3-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid
CID 131709492
1-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-3-[2-methyl-3-(trifluoromethyl)benzyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
CID 118065084
Ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate
CID 131709296
Ethyl 3-[[2,3-bis(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylate
CID 131709301
Ethyl 1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate
CID 131709309
Ethyl 1-(1,3-diethyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate
CID 131709311
Ethyl 1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate
CID 131709313
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
ethyl 1-(1-methyl-2-oxo-3-propan-2-ylbenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate
CID 131709316
ethyl 1-(3-cyclopropyl-1-methyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate
CID 131709317

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-pyrimidin-1-ium-5-carboxylic acid?
The IUPAC name of 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-pyrimidin-1-ium-5-carboxylic acid (CID 131709520) is 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-pyrimidin-1-ium-5-carboxylic acid.
What is the SMILES notation for 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-pyrimidin-1-ium-5-carboxylic acid?
The canonical SMILES for 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-pyrimidin-1-ium-5-carboxylic acid is Cn1c(=O)n(C)c2cc([N+]3=CC(C(=O)O)C(=O)N([C@@H]4CCCc5c4cccc5C(F)(F)F)C3=O)ccc21.
What is the InChIKey of 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-pyrimidin-1-ium-5-carboxylic acid?
The InChIKey is ZVWYRJYYZDYJIR-UHUGOGIASA-O. The full InChI is InChI=1S/C25H21F3N4O5/c1-29-19-10-9-13(11-20(19)30(2)23(29)36)31-12-16(22(34)35)21(33)32(24(31)37)18-8-4-5-14-15(18)6-3-7-17(14)25(26,27)28/h3,6-7,9-12,16,18H,4-5,8H2,1-2H3/p+1/t16?,18-/m1/s1.
What are the key properties of 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-pyrimidin-1-ium-5-carboxylic acid?
1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-pyrimidin-1-ium-5-carboxylic acid has a molecular weight of 515.47 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-5H-pyrimidin-1-ium-5-carboxylic acid is sourced from PubChem (CID 131709520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).