tert-butyl 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidine-1-carboxylate;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone

C77H74F10N12O11 — CID 158660251

About tert-butyl 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidine-1-carboxylate;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone

tert-butyl 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidine-1-carboxylate;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone (PubChem CID 158660251) has the molecular formula C77H74F10N12O11 and a molecular weight of 1533.49 g/mol. Its IUPAC name is tert-butyl 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidine-1-carboxylate;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone.

Molecular Properties

• Compound Name: tert-butyl 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidine-1-carboxylate;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone
• PubChem CID: 158660251
• Molecular Formula: C77H74F10N12O11
• Molecular Weight: 1533.49 g/mol
• Exact Mass: 1532.54
• IUPAC Name: tert-butyl 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidine-1-carboxylate;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone
• SMILES: CC(C)(C)OC(=O)N1CCC(C(=O)CC2c3ccccc3-c3cncn32)CC1.O=C(CC1c2ccccc2-c2cncn21)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cc(C(F)(F)F)ccc1F.O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1
• InChI: InChI=1S/C24H23F3N4O3.C24H21F3N4O3.C22H27N3O3.C7H3F4NO2/c2*25-24(26,27)16-5-6-19(21(11-16)31(33)34)29-9-7-15(8-10-29)23(32)12-20-17-3-1-2-4-18(17)22-13-28-14-30(20)22;1-22(2,3)28-21(27)24-10-8-15(9-11-24)20(26)12-18-16-6-4-5-7-17(16)19-13-23-14-25(18)19;8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-6,11,13-15,20,23,32H,7-10,12H2;1-6,11,13-15,20H,7-10,12H2;4-7,13-15,18H,8-12H2,1-3H3;1-3H
• InChIKey: ICQXUEOXVOFWPZ-UHFFFAOYSA-N
• XLogP: 17.12
• TPSA: 273.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1533.49
LogP ≤ 5	17.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidine-1-carboxylate;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone?

The IUPAC name of tert-butyl 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidine-1-carboxylate;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone (CID 158660251) is tert-butyl 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidine-1-carboxylate;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone.

What is the SMILES notation for tert-butyl 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidine-1-carboxylate;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone?

The canonical SMILES for tert-butyl 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidine-1-carboxylate;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone is CC(C)(C)OC(=O)N1CCC(C(=O)CC2c3ccccc3-c3cncn32)CC1.O=C(CC1c2ccccc2-c2cncn21)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cc(C(F)(F)F)ccc1F.O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1.

What is the InChIKey of tert-butyl 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidine-1-carboxylate;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone?

The InChIKey is ICQXUEOXVOFWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O3.C24H21F3N4O3.C22H27N3O3.C7H3F4NO2/c2*25-24(26,27)16-5-6-19(21(11-16)31(33)34)29-9-7-15(8-10-29)23(32)12-20-17-3-1-2-4-18(17)22-13-28-14-30(20)22;1-22(2,3)28-21(27)24-10-8-15(9-11-24)20(26)12-18-16-6-4-5-7-17(16)19-13-23-14-25(18)19;8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-6,11,13-15,20,23,32H,7-10,12H2;1-6,11,13-15,20H,7-10,12H2;4-7,13-15,18H,8-12H2,1-3H3;1-3H.

What are the key properties of tert-butyl 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidine-1-carboxylate;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone?

tert-butyl 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidine-1-carboxylate;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone has a molecular weight of 1533.49 g/mol, XLogP of 17.12, 14 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)acetyl]piperidine-1-carboxylate;1-fluoro-2-nitro-4-(trifluoromethyl)benzene;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]ethanol;2-(5H-imidazo[5,1-a]isoindol-5-yl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]ethanone is sourced from PubChem (CID 158660251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).