N-(3H-benzimidazol-5-ylmethyl)-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine

C26H26F2N4 — CID 59323039

About N-(3H-benzimidazol-5-ylmethyl)-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine

N-(3H-benzimidazol-5-ylmethyl)-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine (PubChem CID 59323039) has the molecular formula C26H26F2N4 and a molecular weight of 432.52 g/mol. Its IUPAC name is N-(3H-benzimidazol-5-ylmethyl)-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine.

Molecular Properties

• Compound Name: N-(3H-benzimidazol-5-ylmethyl)-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine
• PubChem CID: 59323039
• Molecular Formula: C26H26F2N4
• Molecular Weight: 432.52 g/mol
• Exact Mass: 432.21
• IUPAC Name: N-(3H-benzimidazol-5-ylmethyl)-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine
• SMILES: Fc1ccc(CC2Cc3cc(F)ccc3CN2CCNCc2ccc3nc[nH]c3c2)cc1
• InChI: InChI=1S/C26H26F2N4/c27-22-5-1-18(2-6-22)11-24-14-21-13-23(28)7-4-20(21)16-32(24)10-9-29-15-19-3-8-25-26(12-19)31-17-30-25/h1-8,12-13,17,24,29H,9-11,14-16H2,(H,30,31)
• InChIKey: VRHDWEWAHDAPTI-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 43.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.52
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3H-benzimidazol-5-ylmethyl)-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine?

The IUPAC name of N-(3H-benzimidazol-5-ylmethyl)-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine (CID 59323039) is N-(3H-benzimidazol-5-ylmethyl)-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine.

What is the SMILES notation for N-(3H-benzimidazol-5-ylmethyl)-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine?

The canonical SMILES for N-(3H-benzimidazol-5-ylmethyl)-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine is Fc1ccc(CC2Cc3cc(F)ccc3CN2CCNCc2ccc3nc[nH]c3c2)cc1.

What is the InChIKey of N-(3H-benzimidazol-5-ylmethyl)-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine?

The InChIKey is VRHDWEWAHDAPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4/c27-22-5-1-18(2-6-22)11-24-14-21-13-23(28)7-4-20(21)16-32(24)10-9-29-15-19-3-8-25-26(12-19)31-17-30-25/h1-8,12-13,17,24,29H,9-11,14-16H2,(H,30,31).

What are the key properties of N-(3H-benzimidazol-5-ylmethyl)-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine?

N-(3H-benzimidazol-5-ylmethyl)-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine has a molecular weight of 432.52 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3H-benzimidazol-5-ylmethyl)-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine is sourced from PubChem (CID 59323039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).