4-[2-[4-[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid

C32H35F4N5O3 — CID 44526514

About 4-[2-[4-[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid

4-[2-[4-[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid (PubChem CID 44526514) has the molecular formula C32H35F4N5O3 and a molecular weight of 613.66 g/mol. Its IUPAC name is 4-[2-[4-[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid
• PubChem CID: 44526514
• Molecular Formula: C32H35F4N5O3
• Molecular Weight: 613.66 g/mol
• Exact Mass: 613.27
• IUPAC Name: 4-[2-[4-[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid
• SMILES: Fc1ccc2nc(-c3cccc(-c4ccc(CN5CCN(CCN6CCOCC6)CC5)cc4)c3)[nH]c2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H34FN5O.C2HF3O2/c31-27-8-9-28-29(21-27)33-30(32-28)26-3-1-2-25(20-26)24-6-4-23(5-7-24)22-36-14-12-34(13-15-36)10-11-35-16-18-37-19-17-35;3-2(4,5)1(6)7/h1-9,20-21H,10-19,22H2,(H,32,33);(H,6,7)
• InChIKey: DAMMSHYTQKQSBN-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 84.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.66
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[2-[4-[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid (CID 44526514) is 4-[2-[4-[[4-[3-(6-fluoro-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-[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[2-[4-[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid is Fc1ccc2nc(-c3cccc(-c4ccc(CN5CCN(CCN6CCOCC6)CC5)cc4)c3)[nH]c2c1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[2-[4-[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid?

The InChIKey is DAMMSHYTQKQSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O.C2HF3O2/c31-27-8-9-28-29(21-27)33-30(32-28)26-3-1-2-25(20-26)24-6-4-23(5-7-24)22-36-14-12-34(13-15-36)10-11-35-16-18-37-19-17-35;3-2(4,5)1(6)7/h1-9,20-21H,10-19,22H2,(H,32,33);(H,6,7).

What are the key properties of 4-[2-[4-[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid?

4-[2-[4-[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid has a molecular weight of 613.66 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).