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

C26H22F6N4O5 — CID 131709492

IUPAC1-[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
SMILESCn1c(=O)n(CCC(F)(F)F)c2cc(N3CC(C(=O)O)C(=O)N([C@@H]4CCc5c4cccc5C(F)(F)F)C3=O)ccc21
InChIInChI=1S/C26H22F6N4O5/c1-33-19-7-5-13(11-20(19)34(23(33)40)10-9-25(27,28)29)35-12-16(22(38)39)21(37)36(24(35)41)18-8-6-14-15(18)3-2-4-17(14)26(30,31)32/h2-5,7,11,16,18H,6,8-10,12H2,1H3,(H,38,39)/t16?,18-/m1/s1
InChIKeyGSKGJECVJJPCNS-UHUGOGIASA-N
MW584.47 g/mol
LogP4.47
Rot. Bonds5

About 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

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 (PubChem CID 131709492) has the molecular formula C26H22F6N4O5 and a molecular weight of 584.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID131709492
Molecular FormulaC26H22F6N4O5
Molecular Weight584.47 g/mol
Exact Mass584.15
IUPAC Name1-[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
SMILESCn1c(=O)n(CCC(F)(F)F)c2cc(N3CC(C(=O)O)C(=O)N([C@@H]4CCc5c4cccc5C(F)(F)F)C3=O)ccc21
InChIInChI=1S/C26H22F6N4O5/c1-33-19-7-5-13(11-20(19)34(23(33)40)10-9-25(27,28)29)35-12-16(22(38)39)21(37)36(24(35)41)18-8-6-14-15(18)3-2-4-17(14)26(30,31)32/h2-5,7,11,16,18H,6,8-10,12H2,1H3,(H,38,39)/t16?,18-/m1/s1
InChIKeyGSKGJECVJJPCNS-UHUGOGIASA-N
XLogP4.47
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.47
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-[[2-Chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid
CID 131709390
3-[[3-Chloro-2-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxo-1,3-diazinane-5-carboxylic acid
CID 131709392
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-trifluoro-2-hydroxypropyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylic acid
CID 131709491
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
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 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate
CID 131709299
Ethyl 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1,3-diazinane-5-carboxylate
CID 131709300
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-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate
CID 131709304

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(=O)n(CCC(F)(F)F)c2cc(N3CC(C(=O)O)C(=O)N([C@@H]4CCc5c4cccc5C(F)(F)F)C3=O)ccc21.
What is the InChIKey of 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?
The InChIKey is GSKGJECVJJPCNS-UHUGOGIASA-N. The full InChI is InChI=1S/C26H22F6N4O5/c1-33-19-7-5-13(11-20(19)34(23(33)40)10-9-25(27,28)29)35-12-16(22(38)39)21(37)36(24(35)41)18-8-6-14-15(18)3-2-4-17(14)26(30,31)32/h2-5,7,11,16,18H,6,8-10,12H2,1H3,(H,38,39)/t16?,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 584.47 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131709492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).