ethyl 1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate

C27H24F6N4O5 — CID 131709314

IUPACethyl 1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1CN(c2ccc3c(c2)n(CC(F)(F)F)c(=O)n3C)C(=O)N([C@@H]2CCc3c2cccc3C(F)(F)F)C1=O
InChIInChI=1S/C27H24F6N4O5/c1-3-42-23(39)17-12-35(14-7-9-20-21(11-14)36(13-26(28,29)30)24(40)34(20)2)25(41)37(22(17)38)19-10-8-15-16(19)5-4-6-18(15)27(31,32)33/h4-7,9,11,17,19H,3,8,10,12-13H2,1-2H3/t17?,19-/m1/s1
InChIKeyQFCYGQXMGYFGBN-WHCXFUJUSA-N
MW598.50 g/mol
LogP4.56
Rot. Bonds5

About ethyl 1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate

ethyl 1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate (PubChem CID 131709314) has the molecular formula C27H24F6N4O5 and a molecular weight of 598.50 g/mol. Its IUPAC name is ethyl 1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate
PubChem CID131709314
Molecular FormulaC27H24F6N4O5
Molecular Weight598.50 g/mol
Exact Mass598.17
IUPAC Nameethyl 1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)C1CN(c2ccc3c(c2)n(CC(F)(F)F)c(=O)n3C)C(=O)N([C@@H]2CCc3c2cccc3C(F)(F)F)C1=O
InChIInChI=1S/C27H24F6N4O5/c1-3-42-23(39)17-12-35(14-7-9-20-21(11-14)36(13-26(28,29)30)24(40)34(20)2)25(41)37(22(17)38)19-10-8-15-16(19)5-4-6-18(15)27(31,32)33/h4-7,9,11,17,19H,3,8,10,12-13H2,1-2H3/t17?,19-/m1/s1
InChIKeyQFCYGQXMGYFGBN-WHCXFUJUSA-N
XLogP4.56
TPSA93.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.50
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl 1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate (CID 131709314) is ethyl 1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl 1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl 1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate is CCOC(=O)C1CN(c2ccc3c(c2)n(CC(F)(F)F)c(=O)n3C)C(=O)N([C@@H]2CCc3c2cccc3C(F)(F)F)C1=O.
What is the InChIKey of ethyl 1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate?
The InChIKey is QFCYGQXMGYFGBN-WHCXFUJUSA-N. The full InChI is InChI=1S/C27H24F6N4O5/c1-3-42-23(39)17-12-35(14-7-9-20-21(11-14)36(13-26(28,29)30)24(40)34(20)2)25(41)37(22(17)38)19-10-8-15-16(19)5-4-6-18(15)27(31,32)33/h4-7,9,11,17,19H,3,8,10,12-13H2,1-2H3/t17?,19-/m1/s1.
What are the key properties of ethyl 1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate?
ethyl 1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate has a molecular weight of 598.50 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 131709314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).