4-[2-[4-[[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid

C32H36F3N5O3 — CID 44526474

About 4-[2-[4-[[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid

4-[2-[4-[[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid (PubChem CID 44526474) has the molecular formula C32H36F3N5O3 and a molecular weight of 595.67 g/mol. Its IUPAC name is 4-[2-[4-[[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid
• PubChem CID: 44526474
• Molecular Formula: C32H36F3N5O3
• Molecular Weight: 595.67 g/mol
• Exact Mass: 595.28
• IUPAC Name: 4-[2-[4-[[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.c1cc(CN2CCN(CCN3CCOCC3)CC2)cc(-c2cccc(-c3nc4ccccc4[nH]3)c2)c1
• InChI: InChI=1S/C30H35N5O.C2HF3O2/c1-2-10-29-28(9-1)31-30(32-29)27-8-4-7-26(22-27)25-6-3-5-24(21-25)23-35-15-13-33(14-16-35)11-12-34-17-19-36-20-18-34;3-2(4,5)1(6)7/h1-10,21-22H,11-20,23H2,(H,31,32);(H,6,7)
• InChIKey: HACWAECERRYCSX-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 84.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.67
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[2-[4-[[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid (CID 44526474) is 4-[2-[4-[[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[2-[4-[[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[2-[4-[[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc(CN2CCN(CCN3CCOCC3)CC2)cc(-c2cccc(-c3nc4ccccc4[nH]3)c2)c1.

What is the InChIKey of 4-[2-[4-[[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid?

The InChIKey is HACWAECERRYCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O.C2HF3O2/c1-2-10-29-28(9-1)31-30(32-29)27-8-4-7-26(22-27)25-6-3-5-24(21-25)23-35-15-13-33(14-16-35)11-12-34-17-19-36-20-18-34;3-2(4,5)1(6)7/h1-10,21-22H,11-20,23H2,(H,31,32);(H,6,7).

What are the key properties of 4-[2-[4-[[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid?

4-[2-[4-[[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid has a molecular weight of 595.67 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).