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

C29H27F3N4O2S — CID 44524689

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

[4-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]phenyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44524689) has the molecular formula C29H27F3N4O2S and a molecular weight of 552.62 g/mol. Its IUPAC name is [4-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]phenyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [4-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]phenyl]methanamine;2,2,2-trifluoroacetic acid
• PubChem CID: 44524689
• Molecular Formula: C29H27F3N4O2S
• Molecular Weight: 552.62 g/mol
• Exact Mass: 552.18
• IUPAC Name: [4-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]phenyl]methanamine;2,2,2-trifluoroacetic acid
• SMILES: Cc1cccc2[nH]c(-c3ccc(-c4cccc(CNCc5ccc(CN)cc5)c4)s3)nc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H26N4S.C2HF3O2/c1-18-4-2-7-23-26(18)31-27(30-23)25-13-12-24(32-25)22-6-3-5-21(14-22)17-29-16-20-10-8-19(15-28)9-11-20;3-2(4,5)1(6)7/h2-14,29H,15-17,28H2,1H3,(H,30,31);(H,6,7)
• InChIKey: URNFOAXMWRTZJV-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 104.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.62
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [4-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]phenyl]methanamine;2,2,2-trifluoroacetic acid (CID 44524689) is [4-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]phenyl]methanamine;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for [4-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]phenyl]methanamine;2,2,2-trifluoroacetic acid is Cc1cccc2[nH]c(-c3ccc(-c4cccc(CNCc5ccc(CN)cc5)c4)s3)nc12.O=C(O)C(F)(F)F.

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

The InChIKey is URNFOAXMWRTZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4S.C2HF3O2/c1-18-4-2-7-23-26(18)31-27(30-23)25-13-12-24(32-25)22-6-3-5-21(14-22)17-29-16-20-10-8-19(15-28)9-11-20;3-2(4,5)1(6)7/h2-14,29H,15-17,28H2,1H3,(H,30,31);(H,6,7).

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

[4-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]phenyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 552.62 g/mol, XLogP of 6.65, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]phenyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).