ethyl 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-carboxylate

C28H26F6N4O5 — CID 131709366

IUPACethyl 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-carboxylate
SMILESCCOC(=O)C1CN(c2ccc3c(c2)n(CCC(F)(F)F)c(=O)n3C)C(=O)N([C@@H]2CCc3c2cccc3C(F)(F)F)C1=O
InChIInChI=1S/C28H26F6N4O5/c1-3-43-24(40)18-14-37(15-7-9-21-22(13-15)36(25(41)35(21)2)12-11-27(29,30)31)26(42)38(23(18)39)20-10-8-16-17(20)5-4-6-19(16)28(32,33)34/h4-7,9,13,18,20H,3,8,10-12,14H2,1-2H3/t18?,20-/m1/s1
InChIKeyTXNYLCJEDBULAQ-ROPPNANJSA-N
MW612.53 g/mol
LogP4.95
Rot. Bonds6

About ethyl 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-carboxylate

ethyl 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-carboxylate (PubChem CID 131709366) has the molecular formula C28H26F6N4O5 and a molecular weight of 612.53 g/mol. Its IUPAC name is ethyl 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-carboxylate.

Molecular Properties

Compound Nameethyl 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-carboxylate
PubChem CID131709366
Molecular FormulaC28H26F6N4O5
Molecular Weight612.53 g/mol
Exact Mass612.18
IUPAC Nameethyl 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-carboxylate
SMILESCCOC(=O)C1CN(c2ccc3c(c2)n(CCC(F)(F)F)c(=O)n3C)C(=O)N([C@@H]2CCc3c2cccc3C(F)(F)F)C1=O
InChIInChI=1S/C28H26F6N4O5/c1-3-43-24(40)18-14-37(15-7-9-21-22(13-15)36(25(41)35(21)2)12-11-27(29,30)31)26(42)38(23(18)39)20-10-8-16-17(20)5-4-6-19(16)28(32,33)34/h4-7,9,13,18,20H,3,8,10-12,14H2,1-2H3/t18?,20-/m1/s1
InChIKeyTXNYLCJEDBULAQ-ROPPNANJSA-N
XLogP4.95
TPSA93.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.53
LogP ≤ 54.95
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-(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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 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-carboxylate?
The IUPAC name of ethyl 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-carboxylate (CID 131709366) is ethyl 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-carboxylate.
What is the SMILES notation for ethyl 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-carboxylate?
The canonical SMILES for ethyl 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-carboxylate is CCOC(=O)C1CN(c2ccc3c(c2)n(CCC(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-(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-carboxylate?
The InChIKey is TXNYLCJEDBULAQ-ROPPNANJSA-N. The full InChI is InChI=1S/C28H26F6N4O5/c1-3-43-24(40)18-14-37(15-7-9-21-22(13-15)36(25(41)35(21)2)12-11-27(29,30)31)26(42)38(23(18)39)20-10-8-16-17(20)5-4-6-19(16)28(32,33)34/h4-7,9,13,18,20H,3,8,10-12,14H2,1-2H3/t18?,20-/m1/s1.
What are the key properties of ethyl 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-carboxylate?
ethyl 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-carboxylate has a molecular weight of 612.53 g/mol, XLogP of 4.95, 6 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-(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-carboxylate is sourced from PubChem (CID 131709366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).