methyl 3-[[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid

C29H23F4N3O4S — CID 44524950

About methyl 3-[[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid

methyl 3-[[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 44524950) has the molecular formula C29H23F4N3O4S and a molecular weight of 585.58 g/mol. Its IUPAC name is methyl 3-[[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl 3-[[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
• PubChem CID: 44524950
• Molecular Formula: C29H23F4N3O4S
• Molecular Weight: 585.58 g/mol
• Exact Mass: 585.13
• IUPAC Name: methyl 3-[[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
• SMILES: COC(=O)c1cccc(CNCc2ccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)s3)cc2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H22FN3O2S.C2HF3O2/c1-33-27(32)20-4-2-3-18(13-20)16-29-15-17-5-7-19(8-6-17)24-11-12-25(34-24)26-30-22-10-9-21(28)14-23(22)31-26;3-2(4,5)1(6)7/h2-14,29H,15-16H2,1H3,(H,30,31);(H,6,7)
• InChIKey: QZJKBUHJNKBIIN-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 104.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.58
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl 3-[[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid (CID 44524950) is methyl 3-[[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl 3-[[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl 3-[[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid is COC(=O)c1cccc(CNCc2ccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)s3)cc2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of methyl 3-[[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid?

The InChIKey is QZJKBUHJNKBIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O2S.C2HF3O2/c1-33-27(32)20-4-2-3-18(13-20)16-29-15-17-5-7-19(8-6-17)24-11-12-25(34-24)26-30-22-10-9-21(28)14-23(22)31-26;3-2(4,5)1(6)7/h2-14,29H,15-16H2,1H3,(H,30,31);(H,6,7).

What are the key properties of methyl 3-[[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid?

methyl 3-[[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 585.58 g/mol, XLogP of 6.81, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).