N-(2-aminoethyl)-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;tetrakis(2,2,2-trifluoroacetic acid)

C40H42F12N8O10 — CID 174053425

About N-(2-aminoethyl)-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;tetrakis(2,2,2-trifluoroacetic acid)

N-(2-aminoethyl)-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 174053425) has the molecular formula C40H42F12N8O10 and a molecular weight of 1022.80 g/mol. Its IUPAC name is N-(2-aminoethyl)-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-(2-aminoethyl)-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 174053425
• Molecular Formula: C40H42F12N8O10
• Molecular Weight: 1022.80 g/mol
• Exact Mass: 1022.28
• IUPAC Name: N-(2-aminoethyl)-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OCCCCC(=O)NCCN)cc6)[nH]c5c4)[nH]c3c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H38N8O2.4C2HF3O2/c1-39-15-17-40(18-16-39)24-8-12-27-29(21-24)38-32(36-27)23-7-11-26-28(20-23)37-31(35-26)22-5-9-25(10-6-22)42-19-3-2-4-30(41)34-14-13-33;4*3-2(4,5)1(6)7/h5-12,20-21H,2-4,13-19,33H2,1H3,(H,34,41)(H,35,37)(H,36,38);4*(H,6,7)
• InChIKey: YCMHRSKHTJOSSO-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 277.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1022.80
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-(2-aminoethyl)-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;tetrakis(2,2,2-trifluoroacetic acid) (CID 174053425) is N-(2-aminoethyl)-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-(2-aminoethyl)-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-(2-aminoethyl)-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;tetrakis(2,2,2-trifluoroacetic acid) is CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(OCCCCC(=O)NCCN)cc6)[nH]c5c4)[nH]c3c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-(2-aminoethyl)-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is YCMHRSKHTJOSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8O2.4C2HF3O2/c1-39-15-17-40(18-16-39)24-8-12-27-29(21-24)38-32(36-27)23-7-11-26-28(20-23)37-31(35-26)22-5-9-25(10-6-22)42-19-3-2-4-30(41)34-14-13-33;4*3-2(4,5)1(6)7/h5-12,20-21H,2-4,13-19,33H2,1H3,(H,34,41)(H,35,37)(H,36,38);4*(H,6,7).

What are the key properties of N-(2-aminoethyl)-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;tetrakis(2,2,2-trifluoroacetic acid)?

N-(2-aminoethyl)-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1022.80 g/mol, XLogP of 6.68, 11 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentanamide;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 174053425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).