N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-6-fluoro-4-methyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5,6-dimethyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-fluoro-4-methyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-nitro-1H-benzimidazol-2-amine

C113H82Cl4F19N17O3 — CID 159818902

About N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-6-fluoro-4-methyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5,6-dimethyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-fluoro-4-methyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-nitro-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-4-methyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5,6-dimethyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-fluoro-4-methyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-nitro-1H-benzimidazol-2-amine (PubChem CID 159818902) has the molecular formula C113H82Cl4F19N17O3 and a molecular weight of 2228.79 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-4-methyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5,6-dimethyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-fluoro-4-methyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-nitro-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-4-methyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5,6-dimethyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-fluoro-4-methyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-nitro-1H-benzimidazol-2-amine
• PubChem CID: 159818902
• Molecular Formula: C113H82Cl4F19N17O3
• Molecular Weight: 2228.79 g/mol
• Exact Mass: 2225.52
• IUPAC Name: N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-6-fluoro-4-methyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5,6-dimethyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-fluoro-4-methyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-nitro-1H-benzimidazol-2-amine
• SMILES: Cc1cc(F)cc2[nH]c(N[C@](Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)nc12.Cc1cc(F)cc2[nH]c(N[C@](Cc3ccccc3)(c3cc(F)cc(OC(F)(F)C(F)F)c3)c3ccc(Cl)cn3)nc12.Cc1cc2nc(N[C@](Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)[nH]c2cc1C.O=[N+]([O-])c1ccc2nc(N[C@](Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)[nH]c2c1
• InChI: InChI=1S/C29H21ClF6N4O.C29H23ClF4N4.C28H20ClF5N4.C27H18ClF4N5O2/c1-16-9-20(31)13-23-25(16)39-27(38-23)40-28(14-17-5-3-2-4-6-17,24-8-7-19(30)15-37-24)18-10-21(32)12-22(11-18)41-29(35,36)26(33)34;1-17-10-24-25(11-18(17)2)37-27(36-24)38-28(15-19-6-4-3-5-7-19,26-9-8-22(30)16-35-26)20-12-21(29(32,33)34)14-23(31)13-20;1-16-9-21(30)13-23-25(16)37-26(36-23)38-27(14-17-5-3-2-4-6-17,24-8-7-20(29)15-35-24)18-10-19(28(32,33)34)12-22(31)11-18;28-19-6-9-24(33-15-19)26(14-16-4-2-1-3-5-16,17-10-18(27(30,31)32)12-20(29)11-17)36-25-34-22-8-7-21(37(38)39)13-23(22)35-25/h2-13,15,26H,14H2,1H3,(H2,38,39,40);3-14,16H,15H2,1-2H3,(H2,36,37,38);2-13,15H,14H2,1H3,(H2,36,37,38);1-13,15H,14H2,(H2,34,35,36)/t2*28-;27-;26-/m1111/s1
• InChIKey: NLZABUGIQWIXPH-UBZKJDMGSA-N
• XLogP: 31.11
• TPSA: 266.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2228.79
LogP ≤ 5	31.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-4-methyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5,6-dimethyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-fluoro-4-methyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-nitro-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-4-methyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5,6-dimethyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-fluoro-4-methyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-nitro-1H-benzimidazol-2-amine (CID 159818902) is N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-6-fluoro-4-methyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5,6-dimethyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-fluoro-4-methyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-nitro-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-4-methyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5,6-dimethyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-fluoro-4-methyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-nitro-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-4-methyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5,6-dimethyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-fluoro-4-methyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-nitro-1H-benzimidazol-2-amine is Cc1cc(F)cc2[nH]c(N[C@](Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)nc12.Cc1cc(F)cc2[nH]c(N[C@](Cc3ccccc3)(c3cc(F)cc(OC(F)(F)C(F)F)c3)c3ccc(Cl)cn3)nc12.Cc1cc2nc(N[C@](Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)[nH]c2cc1C.O=[N+]([O-])c1ccc2nc(N[C@](Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)[nH]c2c1.

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-4-methyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5,6-dimethyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-fluoro-4-methyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-nitro-1H-benzimidazol-2-amine?

The InChIKey is NLZABUGIQWIXPH-UBZKJDMGSA-N. The full InChI is InChI=1S/C29H21ClF6N4O.C29H23ClF4N4.C28H20ClF5N4.C27H18ClF4N5O2/c1-16-9-20(31)13-23-25(16)39-27(38-23)40-28(14-17-5-3-2-4-6-17,24-8-7-19(30)15-37-24)18-10-21(32)12-22(11-18)41-29(35,36)26(33)34;1-17-10-24-25(11-18(17)2)37-27(36-24)38-28(15-19-6-4-3-5-7-19,26-9-8-22(30)16-35-26)20-12-21(29(32,33)34)14-23(31)13-20;1-16-9-21(30)13-23-25(16)37-26(36-23)38-27(14-17-5-3-2-4-6-17,24-8-7-20(29)15-35-24)18-10-19(28(32,33)34)12-22(31)11-18;28-19-6-9-24(33-15-19)26(14-16-4-2-1-3-5-16,17-10-18(27(30,31)32)12-20(29)11-17)36-25-34-22-8-7-21(37(38)39)13-23(22)35-25/h2-13,15,26H,14H2,1H3,(H2,38,39,40);3-14,16H,15H2,1-2H3,(H2,36,37,38);2-13,15H,14H2,1H3,(H2,36,37,38);1-13,15H,14H2,(H2,34,35,36)/t2*28-;27-;26-/m1111/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-4-methyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5,6-dimethyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-fluoro-4-methyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-nitro-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-4-methyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5,6-dimethyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-fluoro-4-methyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-nitro-1H-benzimidazol-2-amine has a molecular weight of 2228.79 g/mol, XLogP of 31.11, 28 rotatable bonds, 8 hydrogen bond donors, and 15 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-4-methyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5,6-dimethyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-fluoro-4-methyl-1H-benzimidazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-nitro-1H-benzimidazol-2-amine is sourced from PubChem (CID 159818902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).