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

C27H27F3N4O5 — CID 131709363

IUPACethyl 1-(3-ethyl-1-methyl-2-oxobenzimidazol-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)c(=O)n3C)C(=O)N([C@@H]2CCc3c2cccc3C(F)(F)F)C1=O
InChIInChI=1S/C27H27F3N4O5/c1-4-32-22-13-15(9-11-21(22)31(3)25(32)37)33-14-18(24(36)39-5-2)23(35)34(26(33)38)20-12-10-16-17(20)7-6-8-19(16)27(28,29)30/h6-9,11,13,18,20H,4-5,10,12,14H2,1-3H3/t18?,20-/m1/s1
InChIKeyBIAANLVTHDEUFN-ROPPNANJSA-N
MW544.53 g/mol
LogP4.01
Rot. Bonds5

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

ethyl 1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate (PubChem CID 131709363) has the molecular formula C27H27F3N4O5 and a molecular weight of 544.53 g/mol. Its IUPAC name is ethyl 1-(3-ethyl-1-methyl-2-oxobenzimidazol-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-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate
PubChem CID131709363
Molecular FormulaC27H27F3N4O5
Molecular Weight544.53 g/mol
Exact Mass544.19
IUPAC Nameethyl 1-(3-ethyl-1-methyl-2-oxobenzimidazol-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)c(=O)n3C)C(=O)N([C@@H]2CCc3c2cccc3C(F)(F)F)C1=O
InChIInChI=1S/C27H27F3N4O5/c1-4-32-22-13-15(9-11-21(22)31(3)25(32)37)33-14-18(24(36)39-5-2)23(35)34(26(33)38)20-12-10-16-17(20)7-6-8-19(16)27(28,29)30/h6-9,11,13,18,20H,4-5,10,12,14H2,1-3H3/t18?,20-/m1/s1
InChIKeyBIAANLVTHDEUFN-ROPPNANJSA-N
XLogP4.01
TPSA93.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.53
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 1-(3-ethyl-1-methyl-2-oxobenzimidazol-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-(3-ethyl-1-methyl-2-oxobenzimidazol-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-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate (CID 131709363) is ethyl 1-(3-ethyl-1-methyl-2-oxobenzimidazol-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-(3-ethyl-1-methyl-2-oxobenzimidazol-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-(3-ethyl-1-methyl-2-oxobenzimidazol-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)c(=O)n3C)C(=O)N([C@@H]2CCc3c2cccc3C(F)(F)F)C1=O.
What is the InChIKey of ethyl 1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate?
The InChIKey is BIAANLVTHDEUFN-ROPPNANJSA-N. The full InChI is InChI=1S/C27H27F3N4O5/c1-4-32-22-13-15(9-11-21(22)31(3)25(32)37)33-14-18(24(36)39-5-2)23(35)34(26(33)38)20-12-10-16-17(20)7-6-8-19(16)27(28,29)30/h6-9,11,13,18,20H,4-5,10,12,14H2,1-3H3/t18?,20-/m1/s1.
What are the key properties of ethyl 1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate?
ethyl 1-(3-ethyl-1-methyl-2-oxobenzimidazol-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 544.53 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-ethyl-1-methyl-2-oxobenzimidazol-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 131709363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).