ethyl 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-carboxylate

C28H29F3N4O5 — CID 131709364

IUPACethyl 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-carboxylate
SMILESCCOC(=O)C1CN(c2ccc3c(c2)n(C(C)C)c(=O)n3C)C(=O)N([C@@H]2CCc3c2cccc3C(F)(F)F)C1=O
InChIInChI=1S/C28H29F3N4O5/c1-5-40-25(37)19-14-33(16-9-11-22-23(13-16)34(15(2)3)26(38)32(22)4)27(39)35(24(19)36)21-12-10-17-18(21)7-6-8-20(17)28(29,30)31/h6-9,11,13,15,19,21H,5,10,12,14H2,1-4H3/t19?,21-/m1/s1
InChIKeyZHXJWBXLUIDDFJ-VGAJERRHSA-N
MW558.56 g/mol
LogP4.58
Rot. Bonds5

About ethyl 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-carboxylate

ethyl 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-carboxylate (PubChem CID 131709364) has the molecular formula C28H29F3N4O5 and a molecular weight of 558.56 g/mol. Its IUPAC name is ethyl 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-carboxylate.

Molecular Properties

Compound Nameethyl 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-carboxylate
PubChem CID131709364
Molecular FormulaC28H29F3N4O5
Molecular Weight558.56 g/mol
Exact Mass558.21
IUPAC Nameethyl 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-carboxylate
SMILESCCOC(=O)C1CN(c2ccc3c(c2)n(C(C)C)c(=O)n3C)C(=O)N([C@@H]2CCc3c2cccc3C(F)(F)F)C1=O
InChIInChI=1S/C28H29F3N4O5/c1-5-40-25(37)19-14-33(16-9-11-22-23(13-16)34(15(2)3)26(38)32(22)4)27(39)35(24(19)36)21-12-10-17-18(21)7-6-8-20(17)28(29,30)31/h6-9,11,13,15,19,21H,5,10,12,14H2,1-4H3/t19?,21-/m1/s1
InChIKeyZHXJWBXLUIDDFJ-VGAJERRHSA-N
XLogP4.58
TPSA93.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.56
LogP ≤ 54.58
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-propan-2-ylbenzimidazol-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-propan-2-ylbenzimidazol-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-propan-2-ylbenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate (CID 131709364) is ethyl 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-carboxylate.
What is the SMILES notation for ethyl 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-carboxylate?
The canonical SMILES for ethyl 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-carboxylate is CCOC(=O)C1CN(c2ccc3c(c2)n(C(C)C)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-propan-2-ylbenzimidazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate?
The InChIKey is ZHXJWBXLUIDDFJ-VGAJERRHSA-N. The full InChI is InChI=1S/C28H29F3N4O5/c1-5-40-25(37)19-14-33(16-9-11-22-23(13-16)34(15(2)3)26(38)32(22)4)27(39)35(24(19)36)21-12-10-17-18(21)7-6-8-20(17)28(29,30)31/h6-9,11,13,15,19,21H,5,10,12,14H2,1-4H3/t19?,21-/m1/s1.
What are the key properties of ethyl 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-carboxylate?
ethyl 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-carboxylate has a molecular weight of 558.56 g/mol, XLogP of 4.58, 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-propan-2-ylbenzimidazol-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 131709364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).