N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-6-fluoro-1H-benzimidazol-2-amine

C28H19ClF6N4O — CID 16745086

About N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-6-fluoro-1H-benzimidazol-2-amine

N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-6-fluoro-1H-benzimidazol-2-amine (PubChem CID 16745086) has the molecular formula C28H19ClF6N4O and a molecular weight of 576.93 g/mol. Its IUPAC name is N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-6-fluoro-1H-benzimidazol-2-amine.

Molecular Properties

• Compound Name: N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-6-fluoro-1H-benzimidazol-2-amine
• PubChem CID: 16745086
• Molecular Formula: C28H19ClF6N4O
• Molecular Weight: 576.93 g/mol
• Exact Mass: 576.12
• IUPAC Name: N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-6-fluoro-1H-benzimidazol-2-amine
• SMILES: Fc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc3ccc(F)cc3[nH]2)c2ccc(Cl)cn2)c1
• InChI: InChI=1S/C28H19ClF6N4O/c29-18-6-9-24(36-15-18)27(14-16-4-2-1-3-5-16,39-26-37-22-8-7-19(30)13-23(22)38-26)17-10-20(31)12-21(11-17)40-28(34,35)25(32)33/h1-13,15,25H,14H2,(H2,37,38,39)/t27-/m1/s1
• InChIKey: CLGKMSSPTGEPGJ-HHHXNRCGSA-N
• XLogP: 7.72
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.93
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-6-fluoro-1H-benzimidazol-2-amine?

The IUPAC name of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-6-fluoro-1H-benzimidazol-2-amine (CID 16745086) is N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-6-fluoro-1H-benzimidazol-2-amine.

What is the SMILES notation for N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-6-fluoro-1H-benzimidazol-2-amine?

The canonical SMILES for N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-6-fluoro-1H-benzimidazol-2-amine is Fc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc3ccc(F)cc3[nH]2)c2ccc(Cl)cn2)c1.

What is the InChIKey of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-6-fluoro-1H-benzimidazol-2-amine?

The InChIKey is CLGKMSSPTGEPGJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H19ClF6N4O/c29-18-6-9-24(36-15-18)27(14-16-4-2-1-3-5-16,39-26-37-22-8-7-19(30)13-23(22)38-26)17-10-20(31)12-21(11-17)40-28(34,35)25(32)33/h1-13,15,25H,14H2,(H2,37,38,39)/t27-/m1/s1.

What are the key properties of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-6-fluoro-1H-benzimidazol-2-amine?

N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-6-fluoro-1H-benzimidazol-2-amine has a molecular weight of 576.93 g/mol, XLogP of 7.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-6-fluoro-1H-benzimidazol-2-amine is sourced from PubChem (CID 16745086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).