tert-butyl 3-[3-[6-(2-chloroethylamino)-6-oxohexyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;3-[3-[5-(4,5-dihydro-1,3-oxazol-2-yl)pentyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrate;hydrochloride

C46H64Cl2F6N6O9 — CID 158979869

About tert-butyl 3-[3-[6-(2-chloroethylamino)-6-oxohexyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;3-[3-[5-(4,5-dihydro-1,3-oxazol-2-yl)pentyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrate;hydrochloride

tert-butyl 3-[3-[6-(2-chloroethylamino)-6-oxohexyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;3-[3-[5-(4,5-dihydro-1,3-oxazol-2-yl)pentyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrate;hydrochloride (PubChem CID 158979869) has the molecular formula C46H64Cl2F6N6O9 and a molecular weight of 1029.94 g/mol. Its IUPAC name is tert-butyl 3-[3-[6-(2-chloroethylamino)-6-oxohexyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;3-[3-[5-(4,5-dihydro-1,3-oxazol-2-yl)pentyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrate;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[6-(2-chloroethylamino)-6-oxohexyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;3-[3-[5-(4,5-dihydro-1,3-oxazol-2-yl)pentyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrate;hydrochloride
• PubChem CID: 158979869
• Molecular Formula: C46H64Cl2F6N6O9
• Molecular Weight: 1029.94 g/mol
• Exact Mass: 1028.40
• IUPAC Name: tert-butyl 3-[3-[6-(2-chloroethylamino)-6-oxohexyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;3-[3-[5-(4,5-dihydro-1,3-oxazol-2-yl)pentyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrate;hydrochloride
• SMILES: CC(C)(C)OC(=O)CC(c1cccc(C(F)(F)F)c1)N1CCN(CCCCCC(=O)NCCCl)C1=O.Cl.O.O=C(O)CC(c1cccc(C(F)(F)F)c1)N1CCN(CCCCCC2=NCCO2)C1=O
• InChI: InChI=1S/C25H35ClF3N3O4.C21H26F3N3O4.ClH.H2O/c1-24(2,3)36-22(34)17-20(18-8-7-9-19(16-18)25(27,28)29)32-15-14-31(23(32)35)13-6-4-5-10-21(33)30-12-11-26;22-21(23,24)16-6-4-5-15(13-16)17(14-19(28)29)27-11-10-26(20(27)30)9-3-1-2-7-18-25-8-12-31-18;;/h7-9,16,20H,4-6,10-15,17H2,1-3H3,(H,30,33);4-6,13,17H,1-3,7-12,14H2,(H,28,29);1H;1H2
• InChIKey: FDIMFZUXJRNQBQ-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 192.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.94
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[6-(2-chloroethylamino)-6-oxohexyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;3-[3-[5-(4,5-dihydro-1,3-oxazol-2-yl)pentyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrate;hydrochloride?

The IUPAC name of tert-butyl 3-[3-[6-(2-chloroethylamino)-6-oxohexyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;3-[3-[5-(4,5-dihydro-1,3-oxazol-2-yl)pentyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrate;hydrochloride (CID 158979869) is tert-butyl 3-[3-[6-(2-chloroethylamino)-6-oxohexyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;3-[3-[5-(4,5-dihydro-1,3-oxazol-2-yl)pentyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrate;hydrochloride.

What is the SMILES notation for tert-butyl 3-[3-[6-(2-chloroethylamino)-6-oxohexyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;3-[3-[5-(4,5-dihydro-1,3-oxazol-2-yl)pentyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrate;hydrochloride?

The canonical SMILES for tert-butyl 3-[3-[6-(2-chloroethylamino)-6-oxohexyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;3-[3-[5-(4,5-dihydro-1,3-oxazol-2-yl)pentyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrate;hydrochloride is CC(C)(C)OC(=O)CC(c1cccc(C(F)(F)F)c1)N1CCN(CCCCCC(=O)NCCCl)C1=O.Cl.O.O=C(O)CC(c1cccc(C(F)(F)F)c1)N1CCN(CCCCCC2=NCCO2)C1=O.

What is the InChIKey of tert-butyl 3-[3-[6-(2-chloroethylamino)-6-oxohexyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;3-[3-[5-(4,5-dihydro-1,3-oxazol-2-yl)pentyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrate;hydrochloride?

The InChIKey is FDIMFZUXJRNQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClF3N3O4.C21H26F3N3O4.ClH.H2O/c1-24(2,3)36-22(34)17-20(18-8-7-9-19(16-18)25(27,28)29)32-15-14-31(23(32)35)13-6-4-5-10-21(33)30-12-11-26;22-21(23,24)16-6-4-5-15(13-16)17(14-19(28)29)27-11-10-26(20(27)30)9-3-1-2-7-18-25-8-12-31-18;;/h7-9,16,20H,4-6,10-15,17H2,1-3H3,(H,30,33);4-6,13,17H,1-3,7-12,14H2,(H,28,29);1H;1H2.

What are the key properties of tert-butyl 3-[3-[6-(2-chloroethylamino)-6-oxohexyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;3-[3-[5-(4,5-dihydro-1,3-oxazol-2-yl)pentyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrate;hydrochloride?

tert-butyl 3-[3-[6-(2-chloroethylamino)-6-oxohexyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;3-[3-[5-(4,5-dihydro-1,3-oxazol-2-yl)pentyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrate;hydrochloride has a molecular weight of 1029.94 g/mol, XLogP of 8.68, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[6-(2-chloroethylamino)-6-oxohexyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate;3-[3-[5-(4,5-dihydro-1,3-oxazol-2-yl)pentyl]-2-oxoimidazolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrate;hydrochloride is sourced from PubChem (CID 158979869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).