Tert-butyl 3-[(2-bromo-6-fluorophenyl)-imidazol-1-ylmethyl]piperidine-1-carboxylate;tert-butyl 3-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidine-1-carboxylate;bis(6-fluoro-5-[1-(3-fluorophenyl)piperidin-3-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-3-yl-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid

C₉₉H₁₀₄BrF₁₀N₁₅O₆ — CID 159626172

About Tert-butyl 3-[(2-bromo-6-fluorophenyl)-imidazol-1-ylmethyl]piperidine-1-carboxylate;tert-butyl 3-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidine-1-carboxylate;bis(6-fluoro-5-[1-(3-fluorophenyl)piperidin-3-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-3-yl-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid

Tert-butyl 3-[(2-bromo-6-fluorophenyl)-imidazol-1-ylmethyl]piperidine-1-carboxylate;tert-butyl 3-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidine-1-carboxylate;bis(6-fluoro-5-[1-(3-fluorophenyl)piperidin-3-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-3-yl-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid (PubChem CID 159626172) has the molecular formula C₉₉H₁₀₄BrF₁₀N₁₅O₆ and a molecular weight of 1869.90 g/mol. Its IUPAC name is tert-butyl 3-[(2-bromo-6-fluorophenyl)-imidazol-1-ylmethyl]piperidine-1-carboxylate;tert-butyl 3-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidine-1-carboxylate;bis(6-fluoro-5-[1-(3-fluorophenyl)piperidin-3-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-3-yl-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: Tert-butyl 3-[(2-bromo-6-fluorophenyl)-imidazol-1-ylmethyl]piperidine-1-carboxylate;tert-butyl 3-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidine-1-carboxylate;bis(6-fluoro-5-[1-(3-fluorophenyl)piperidin-3-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-3-yl-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid
• PubChem CID: 159626172
• Molecular Formula: C₉₉H₁₀₄BrF₁₀N₁₅O₆
• Molecular Weight: 1869.90 g/mol
• Exact Mass: 1867.73
• IUPAC Name: tert-butyl 3-[(2-bromo-6-fluorophenyl)-imidazol-1-ylmethyl]piperidine-1-carboxylate;tert-butyl 3-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidine-1-carboxylate;bis(6-fluoro-5-[1-(3-fluorophenyl)piperidin-3-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-3-yl-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)OC(=O)N1CCCC(C(c2c(F)cccc2Br)n2ccnc2)C1.CC(C)(C)OC(=O)N1CCCC(C2c3c(F)cccc3-c3cncn32)C1.Fc1cccc(N2CCCC(C3c4c(F)cccc4-c4cncn43)C2)c1.Fc1cccc(N2CCCC(C3c4c(F)cccc4-c4cncn43)C2)c1.Fc1cccc2c1C(C1CCCNC1)n1cncc1-2.O=C(O)C(F)(F)F
• InChI: InChI=1S/2C21H19F2N3.C20H25BrFN3O2.C20H24FN3O2.C15H16FN3.C2HF3O2/c2*22-15-5-1-6-16(10-15)25-9-3-4-14(12-25)21-20-17(7-2-8-18(20)23)19-11-24-13-26(19)21;1-20(2,3)27-19(26)24-10-5-6-14(12-24)18(25-11-9-23-13-25)17-15(21)7-4-8-16(17)22;1-20(2,3)26-19(25)23-9-5-6-13(11-23)18-17-14(7-4-8-15(17)21)16-10-22-12-24(16)18;16-12-5-1-4-11-13-8-18-9-19(13)15(14(11)12)10-3-2-6-17-7-10;3-2(4,5)1(6)7/h2*1-2,5-8,10-11,13-14,21H,3-4,9,12H2;4,7-9,11,13-14,18H,5-6,10,12H2,1-3H3;4,7-8,10,12-13,18H,5-6,9,11H2,1-3H3;1,4-5,8-10,15,17H,2-3,6-7H2;(H,6,7)
• InChIKey: MUUMTXUGVFNSAT-UHFFFAOYSA-N
• XLogP: 21.78
• TPSA: 203.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1869.90
LogP ≤ 5	21.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3-[(2-bromo-6-fluorophenyl)-imidazol-1-ylmethyl]piperidine-1-carboxylate;tert-butyl 3-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidine-1-carboxylate;bis(6-fluoro-5-[1-(3-fluorophenyl)piperidin-3-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-3-yl-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid?

The IUPAC name of Tert-butyl 3-[(2-bromo-6-fluorophenyl)-imidazol-1-ylmethyl]piperidine-1-carboxylate;tert-butyl 3-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidine-1-carboxylate;bis(6-fluoro-5-[1-(3-fluorophenyl)piperidin-3-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-3-yl-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid (CID 159626172) is tert-butyl 3-[(2-bromo-6-fluorophenyl)-imidazol-1-ylmethyl]piperidine-1-carboxylate;tert-butyl 3-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidine-1-carboxylate;bis(6-fluoro-5-[1-(3-fluorophenyl)piperidin-3-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-3-yl-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid.

What is the SMILES notation for Tert-butyl 3-[(2-bromo-6-fluorophenyl)-imidazol-1-ylmethyl]piperidine-1-carboxylate;tert-butyl 3-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidine-1-carboxylate;bis(6-fluoro-5-[1-(3-fluorophenyl)piperidin-3-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-3-yl-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid?

The canonical SMILES for Tert-butyl 3-[(2-bromo-6-fluorophenyl)-imidazol-1-ylmethyl]piperidine-1-carboxylate;tert-butyl 3-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidine-1-carboxylate;bis(6-fluoro-5-[1-(3-fluorophenyl)piperidin-3-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-3-yl-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N1CCCC(C(c2c(F)cccc2Br)n2ccnc2)C1.CC(C)(C)OC(=O)N1CCCC(C2c3c(F)cccc3-c3cncn32)C1.Fc1cccc(N2CCCC(C3c4c(F)cccc4-c4cncn43)C2)c1.Fc1cccc(N2CCCC(C3c4c(F)cccc4-c4cncn43)C2)c1.Fc1cccc2c1C(C1CCCNC1)n1cncc1-2.O=C(O)C(F)(F)F.

What is the InChIKey of Tert-butyl 3-[(2-bromo-6-fluorophenyl)-imidazol-1-ylmethyl]piperidine-1-carboxylate;tert-butyl 3-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidine-1-carboxylate;bis(6-fluoro-5-[1-(3-fluorophenyl)piperidin-3-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-3-yl-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid?

The InChIKey is MUUMTXUGVFNSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H19F2N3.C20H25BrFN3O2.C20H24FN3O2.C15H16FN3.C2HF3O2/c2*22-15-5-1-6-16(10-15)25-9-3-4-14(12-25)21-20-17(7-2-8-18(20)23)19-11-24-13-26(19)21;1-20(2,3)27-19(26)24-10-5-6-14(12-24)18(25-11-9-23-13-25)17-15(21)7-4-8-16(17)22;1-20(2,3)26-19(25)23-9-5-6-13(11-23)18-17-14(7-4-8-15(17)21)16-10-22-12-24(16)18;16-12-5-1-4-11-13-8-18-9-19(13)15(14(11)12)10-3-2-6-17-7-10;3-2(4,5)1(6)7/h2*1-2,5-8,10-11,13-14,21H,3-4,9,12H2;4,7-9,11,13-14,18H,5-6,10,12H2,1-3H3;4,7-8,10,12-13,18H,5-6,9,11H2,1-3H3;1,4-5,8-10,15,17H,2-3,6-7H2;(H,6,7).

What are the key properties of Tert-butyl 3-[(2-bromo-6-fluorophenyl)-imidazol-1-ylmethyl]piperidine-1-carboxylate;tert-butyl 3-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidine-1-carboxylate;bis(6-fluoro-5-[1-(3-fluorophenyl)piperidin-3-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-3-yl-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid?

Tert-butyl 3-[(2-bromo-6-fluorophenyl)-imidazol-1-ylmethyl]piperidine-1-carboxylate;tert-butyl 3-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidine-1-carboxylate;bis(6-fluoro-5-[1-(3-fluorophenyl)piperidin-3-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-3-yl-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid has a molecular weight of 1869.90 g/mol, XLogP of 21.78, 9 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 3-[(2-bromo-6-fluorophenyl)-imidazol-1-ylmethyl]piperidine-1-carboxylate;tert-butyl 3-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidine-1-carboxylate;bis(6-fluoro-5-[1-(3-fluorophenyl)piperidin-3-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-3-yl-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159626172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159626172 — identifiers, structure, computed properties (public domain)

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