2-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3H-benzimidazole-2,5-diamine

C27H20ClF4N5 — CID 89359067

About 2-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3H-benzimidazole-2,5-diamine

2-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3H-benzimidazole-2,5-diamine (PubChem CID 89359067) has the molecular formula C27H20ClF4N5 and a molecular weight of 525.94 g/mol. Its IUPAC name is 2-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3H-benzimidazole-2,5-diamine.

Molecular Properties

• Compound Name: 2-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3H-benzimidazole-2,5-diamine
• PubChem CID: 89359067
• Molecular Formula: C27H20ClF4N5
• Molecular Weight: 525.94 g/mol
• Exact Mass: 525.13
• IUPAC Name: 2-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3H-benzimidazole-2,5-diamine
• SMILES: Nc1ccc2nc(N[C@](Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)[nH]c2c1
• InChI: InChI=1S/C27H20ClF4N5/c28-19-6-9-24(34-15-19)26(14-16-4-2-1-3-5-16,17-10-18(27(30,31)32)12-20(29)11-17)37-25-35-22-8-7-21(33)13-23(22)36-25/h1-13,15H,14,33H2,(H2,35,36,37)/t26-/m1/s1
• InChIKey: LQTJYXRXZWFJCG-AREMUKBSSA-N
• XLogP: 6.95
• TPSA: 79.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.94
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3H-benzimidazole-2,5-diamine?

The IUPAC name of 2-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3H-benzimidazole-2,5-diamine (CID 89359067) is 2-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3H-benzimidazole-2,5-diamine.

What is the SMILES notation for 2-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3H-benzimidazole-2,5-diamine?

The canonical SMILES for 2-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3H-benzimidazole-2,5-diamine is Nc1ccc2nc(N[C@](Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)[nH]c2c1.

What is the InChIKey of 2-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3H-benzimidazole-2,5-diamine?

The InChIKey is LQTJYXRXZWFJCG-AREMUKBSSA-N. The full InChI is InChI=1S/C27H20ClF4N5/c28-19-6-9-24(34-15-19)26(14-16-4-2-1-3-5-16,17-10-18(27(30,31)32)12-20(29)11-17)37-25-35-22-8-7-21(33)13-23(22)36-25/h1-13,15H,14,33H2,(H2,35,36,37)/t26-/m1/s1.

What are the key properties of 2-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3H-benzimidazole-2,5-diamine?

2-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3H-benzimidazole-2,5-diamine has a molecular weight of 525.94 g/mol, XLogP of 6.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3H-benzimidazole-2,5-diamine is sourced from PubChem (CID 89359067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).