5-cyclohexyl-6-fluoro-5H-imidazo[5,1-a]isoindole;3-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]aniline;tris(N-[3-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]acetamide);6-fluoro-5-[1-(3-nitrophenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid)

C131H128F12N22O9 — CID 158385617

About 5-cyclohexyl-6-fluoro-5H-imidazo[5,1-a]isoindole;3-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]aniline;tris(N-[3-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]acetamide);6-fluoro-5-[1-(3-nitrophenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid)

5-cyclohexyl-6-fluoro-5H-imidazo[5,1-a]isoindole;3-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]aniline;tris(N-[3-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]acetamide);6-fluoro-5-[1-(3-nitrophenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 158385617) has the molecular formula C131H128F12N22O9 and a molecular weight of 2382.59 g/mol. Its IUPAC name is 5-cyclohexyl-6-fluoro-5H-imidazo[5,1-a]isoindole;3-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]aniline;tris(N-[3-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]acetamide);6-fluoro-5-[1-(3-nitrophenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-cyclohexyl-6-fluoro-5H-imidazo[5,1-a]isoindole;3-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]aniline;tris(N-[3-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]acetamide);6-fluoro-5-[1-(3-nitrophenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158385617
• Molecular Formula: C131H128F12N22O9
• Molecular Weight: 2382.59 g/mol
• Exact Mass: 2381.00
• IUPAC Name: 5-cyclohexyl-6-fluoro-5H-imidazo[5,1-a]isoindole;3-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]aniline;tris(N-[3-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]acetamide);6-fluoro-5-[1-(3-nitrophenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(=O)Nc1cccc(N2CCC(C3c4c(F)cccc4-c4cncn43)CC2)c1.CC(=O)Nc1cccc(N2CCC(C3c4c(F)cccc4-c4cncn43)CC2)c1.CC(=O)Nc1cccc(N2CCC(C3c4c(F)cccc4-c4cncn43)CC2)c1.Fc1cccc2c1C(C1CCCCC1)n1cncc1-2.Nc1cccc(N2CCC(C3c4c(F)cccc4-c4cncn43)CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=[N+]([O-])c1cccc(N2CCC(C3c4c(F)cccc4-c4cncn43)CC2)c1
• InChI: InChI=1S/3C23H23FN4O.C21H19FN4O2.C21H21FN4.C16H17FN2.2C2HF3O2/c3*1-15(29)26-17-4-2-5-18(12-17)27-10-8-16(9-11-27)23-22-19(6-3-7-20(22)24)21-13-25-14-28(21)23;22-18-6-2-5-17-19-12-23-13-25(19)21(20(17)18)14-7-9-24(10-8-14)15-3-1-4-16(11-15)26(27)28;22-18-6-2-5-17-19-12-24-13-26(19)21(20(17)18)14-7-9-25(10-8-14)16-4-1-3-15(23)11-16;17-13-8-4-7-12-14-9-18-10-19(14)16(15(12)13)11-5-2-1-3-6-11;2*3-2(4,5)1(6)7/h3*2-7,12-14,16,23H,8-11H2,1H3,(H,26,29);1-6,11-14,21H,7-10H2;1-6,11-14,21H,7-10,23H2;4,7-11,16H,1-3,5-6H2;2*(H,6,7)
• InChIKey: KGNBMMBISVYAKG-UHFFFAOYSA-N
• XLogP: 27.35
• TPSA: 354.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2382.59
LogP ≤ 5	27.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 5-cyclohexyl-6-fluoro-5H-imidazo[5,1-a]isoindole;3-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]aniline;tris(N-[3-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]acetamide);6-fluoro-5-[1-(3-nitrophenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-cyclohexyl-6-fluoro-5H-imidazo[5,1-a]isoindole;3-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]aniline;tris(N-[3-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]acetamide);6-fluoro-5-[1-(3-nitrophenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid) (CID 158385617) is 5-cyclohexyl-6-fluoro-5H-imidazo[5,1-a]isoindole;3-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]aniline;tris(N-[3-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]acetamide);6-fluoro-5-[1-(3-nitrophenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-cyclohexyl-6-fluoro-5H-imidazo[5,1-a]isoindole;3-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]aniline;tris(N-[3-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]acetamide);6-fluoro-5-[1-(3-nitrophenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-cyclohexyl-6-fluoro-5H-imidazo[5,1-a]isoindole;3-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]aniline;tris(N-[3-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]acetamide);6-fluoro-5-[1-(3-nitrophenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid) is CC(=O)Nc1cccc(N2CCC(C3c4c(F)cccc4-c4cncn43)CC2)c1.CC(=O)Nc1cccc(N2CCC(C3c4c(F)cccc4-c4cncn43)CC2)c1.CC(=O)Nc1cccc(N2CCC(C3c4c(F)cccc4-c4cncn43)CC2)c1.Fc1cccc2c1C(C1CCCCC1)n1cncc1-2.Nc1cccc(N2CCC(C3c4c(F)cccc4-c4cncn43)CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=[N+]([O-])c1cccc(N2CCC(C3c4c(F)cccc4-c4cncn43)CC2)c1.

What is the InChIKey of 5-cyclohexyl-6-fluoro-5H-imidazo[5,1-a]isoindole;3-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]aniline;tris(N-[3-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]acetamide);6-fluoro-5-[1-(3-nitrophenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KGNBMMBISVYAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C23H23FN4O.C21H19FN4O2.C21H21FN4.C16H17FN2.2C2HF3O2/c3*1-15(29)26-17-4-2-5-18(12-17)27-10-8-16(9-11-27)23-22-19(6-3-7-20(22)24)21-13-25-14-28(21)23;22-18-6-2-5-17-19-12-23-13-25(19)21(20(17)18)14-7-9-24(10-8-14)15-3-1-4-16(11-15)26(27)28;22-18-6-2-5-17-19-12-24-13-26(19)21(20(17)18)14-7-9-25(10-8-14)16-4-1-3-15(23)11-16;17-13-8-4-7-12-14-9-18-10-19(14)16(15(12)13)11-5-2-1-3-6-11;2*3-2(4,5)1(6)7/h3*2-7,12-14,16,23H,8-11H2,1H3,(H,26,29);1-6,11-14,21H,7-10H2;1-6,11-14,21H,7-10,23H2;4,7-11,16H,1-3,5-6H2;2*(H,6,7).

What are the key properties of 5-cyclohexyl-6-fluoro-5H-imidazo[5,1-a]isoindole;3-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]aniline;tris(N-[3-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]acetamide);6-fluoro-5-[1-(3-nitrophenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid)?

5-cyclohexyl-6-fluoro-5H-imidazo[5,1-a]isoindole;3-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]aniline;tris(N-[3-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]acetamide);6-fluoro-5-[1-(3-nitrophenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 2382.59 g/mol, XLogP of 27.35, 15 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclohexyl-6-fluoro-5H-imidazo[5,1-a]isoindole;3-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]aniline;tris(N-[3-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]phenyl]acetamide);6-fluoro-5-[1-(3-nitrophenyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158385617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).