(4-cyclohexylpiperazin-1-yl)-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)

C37H46F6N4O5 — CID 87681777

About (4-cyclohexylpiperazin-1-yl)-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)

(4-cyclohexylpiperazin-1-yl)-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87681777) has the molecular formula C37H46F6N4O5 and a molecular weight of 740.79 g/mol. Its IUPAC name is (4-cyclohexylpiperazin-1-yl)-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4-cyclohexylpiperazin-1-yl)-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87681777
• Molecular Formula: C37H46F6N4O5
• Molecular Weight: 740.79 g/mol
• Exact Mass: 740.34
• IUPAC Name: (4-cyclohexylpiperazin-1-yl)-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cccc(C)c1C1CCN(Cc2c(C(=O)N3CCN(C4CCCCC4)CC3)[nH]c3ccccc23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H44N4O.2C2HF3O2/c1-24-9-8-10-25(2)31(24)26-15-17-35(18-16-26)23-29-28-13-6-7-14-30(28)34-32(29)33(38)37-21-19-36(20-22-37)27-11-4-3-5-12-27;2*3-2(4,5)1(6)7/h6-10,13-14,26-27,34H,3-5,11-12,15-23H2,1-2H3;2*(H,6,7)
• InChIKey: LESLBGRIBGDQSY-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 117.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.79
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexylpiperazin-1-yl)-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (4-cyclohexylpiperazin-1-yl)-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]methanone;bis(2,2,2-trifluoroacetic acid) (CID 87681777) is (4-cyclohexylpiperazin-1-yl)-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]methanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (4-cyclohexylpiperazin-1-yl)-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (4-cyclohexylpiperazin-1-yl)-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]methanone;bis(2,2,2-trifluoroacetic acid) is Cc1cccc(C)c1C1CCN(Cc2c(C(=O)N3CCN(C4CCCCC4)CC3)[nH]c3ccccc23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (4-cyclohexylpiperazin-1-yl)-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LESLBGRIBGDQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O.2C2HF3O2/c1-24-9-8-10-25(2)31(24)26-15-17-35(18-16-26)23-29-28-13-6-7-14-30(28)34-32(29)33(38)37-21-19-36(20-22-37)27-11-4-3-5-12-27;2*3-2(4,5)1(6)7/h6-10,13-14,26-27,34H,3-5,11-12,15-23H2,1-2H3;2*(H,6,7).

What are the key properties of (4-cyclohexylpiperazin-1-yl)-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

(4-cyclohexylpiperazin-1-yl)-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 740.79 g/mol, XLogP of 7.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-cyclohexylpiperazin-1-yl)-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87681777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).