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

C26H25F3N4O5 — CID 138753036

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

ethyl 2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate (PubChem CID 138753036) has the molecular formula C26H25F3N4O5 and a molecular weight of 530.50 g/mol. Its IUPAC name is ethyl 2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate
• PubChem CID: 138753036
• Molecular Formula: C26H25F3N4O5
• Molecular Weight: 530.50 g/mol
• Exact Mass: 530.18
• IUPAC Name: ethyl 2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate
• SMILES: CCOC(=O)C1CN(c2ccc(N3CCNC3=O)cc2)C(=O)N([C@@H]2CCc3c2cccc3C(F)(F)F)C1=O
• InChI: InChI=1S/C26H25F3N4O5/c1-2-38-23(35)19-14-32(16-8-6-15(7-9-16)31-13-12-30-24(31)36)25(37)33(22(19)34)21-11-10-17-18(21)4-3-5-20(17)26(27,28)29/h3-9,19,21H,2,10-14H2,1H3,(H,30,36)/t19?,21-/m1/s1
• InChIKey: NFURFXICLGCPMH-VGAJERRHSA-N
• XLogP: 3.87
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.50
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate?

The IUPAC name of ethyl 2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate (CID 138753036) is ethyl 2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate.

What is the SMILES notation for ethyl 2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate?

The canonical SMILES for ethyl 2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate is CCOC(=O)C1CN(c2ccc(N3CCNC3=O)cc2)C(=O)N([C@@H]2CCc3c2cccc3C(F)(F)F)C1=O.

What is the InChIKey of ethyl 2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate?

The InChIKey is NFURFXICLGCPMH-VGAJERRHSA-N. The full InChI is InChI=1S/C26H25F3N4O5/c1-2-38-23(35)19-14-32(16-8-6-15(7-9-16)31-13-12-30-24(31)36)25(37)33(22(19)34)21-11-10-17-18(21)4-3-5-20(17)26(27,28)29/h3-9,19,21H,2,10-14H2,1H3,(H,30,36)/t19?,21-/m1/s1.

What are the key properties of ethyl 2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate?

ethyl 2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate has a molecular weight of 530.50 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 138753036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).