N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4,6-difluoro-1H-benzimidazol-2-amine

C28H18ClF7N4O — CID 16745241

About N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4,6-difluoro-1H-benzimidazol-2-amine

N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4,6-difluoro-1H-benzimidazol-2-amine (PubChem CID 16745241) has the molecular formula C28H18ClF7N4O and a molecular weight of 594.92 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]-4,6-difluoro-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]-4,6-difluoro-1H-benzimidazol-2-amine
• PubChem CID: 16745241
• Molecular Formula: C28H18ClF7N4O
• Molecular Weight: 594.92 g/mol
• Exact Mass: 594.11
• IUPAC Name: N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4,6-difluoro-1H-benzimidazol-2-amine
• SMILES: Fc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc3c(F)cc(F)cc3[nH]2)c2ccc(Cl)cn2)c1
• InChI: InChI=1S/C28H18ClF7N4O/c29-17-6-7-23(37-14-17)27(13-15-4-2-1-3-5-15,40-26-38-22-12-19(31)11-21(32)24(22)39-26)16-8-18(30)10-20(9-16)41-28(35,36)25(33)34/h1-12,14,25H,13H2,(H2,38,39,40)/t27-/m1/s1
• InChIKey: GQXQRBDIIIITDT-HHHXNRCGSA-N
• XLogP: 7.86
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.92
LogP ≤ 5	7.86
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]-4,6-difluoro-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]-4,6-difluoro-1H-benzimidazol-2-amine (CID 16745241) is N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4,6-difluoro-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]-4,6-difluoro-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]-4,6-difluoro-1H-benzimidazol-2-amine is Fc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc3c(F)cc(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]-4,6-difluoro-1H-benzimidazol-2-amine?

The InChIKey is GQXQRBDIIIITDT-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H18ClF7N4O/c29-17-6-7-23(37-14-17)27(13-15-4-2-1-3-5-15,40-26-38-22-12-19(31)11-21(32)24(22)39-26)16-8-18(30)10-20(9-16)41-28(35,36)25(33)34/h1-12,14,25H,13H2,(H2,38,39,40)/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]-4,6-difluoro-1H-benzimidazol-2-amine?

N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4,6-difluoro-1H-benzimidazol-2-amine has a molecular weight of 594.92 g/mol, XLogP of 7.86, 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]-4,6-difluoro-1H-benzimidazol-2-amine is sourced from PubChem (CID 16745241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).