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

C29H22ClF5N4O — CID 59134673

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

N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine (PubChem CID 59134673) has the molecular formula C29H22ClF5N4O and a molecular weight of 572.97 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-methyl-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-methyl-1H-benzimidazol-2-amine
• PubChem CID: 59134673
• Molecular Formula: C29H22ClF5N4O
• Molecular Weight: 572.97 g/mol
• Exact Mass: 572.14
• IUPAC Name: N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine
• SMILES: Cc1ccc2nc(N[C@](Cc3ccccc3)(c3cc(F)cc(OC(F)(F)C(F)F)c3)c3ccc(Cl)cn3)[nH]c2c1
• InChI: InChI=1S/C29H22ClF5N4O/c1-17-7-9-23-24(11-17)38-27(37-23)39-28(15-18-5-3-2-4-6-18,25-10-8-20(30)16-36-25)19-12-21(31)14-22(13-19)40-29(34,35)26(32)33/h2-14,16,26H,15H2,1H3,(H2,37,38,39)/t28-/m1/s1
• InChIKey: FBMFBOOIUNEUGD-MUUNZHRXSA-N
• XLogP: 7.89
• 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	572.97
LogP ≤ 5	7.89
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-methyl-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-methyl-1H-benzimidazol-2-amine (CID 59134673) is N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-6-methyl-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-methyl-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-methyl-1H-benzimidazol-2-amine is Cc1ccc2nc(N[C@](Cc3ccccc3)(c3cc(F)cc(OC(F)(F)C(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-methyl-1H-benzimidazol-2-amine?

The InChIKey is FBMFBOOIUNEUGD-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H22ClF5N4O/c1-17-7-9-23-24(11-17)38-27(37-23)39-28(15-18-5-3-2-4-6-18,25-10-8-20(30)16-36-25)19-12-21(31)14-22(13-19)40-29(34,35)26(32)33/h2-14,16,26H,15H2,1H3,(H2,37,38,39)/t28-/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-methyl-1H-benzimidazol-2-amine?

N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine has a molecular weight of 572.97 g/mol, XLogP of 7.89, 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-methyl-1H-benzimidazol-2-amine is sourced from PubChem (CID 59134673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).