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

C29H21ClF6N4O — CID 59134610

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-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-6-fluoro-4-methyl-1H-benzimidazol-2-amine (PubChem CID 59134610) has the molecular formula C29H21ClF6N4O and a molecular weight of 590.96 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.

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
• PubChem CID: 59134610
• Molecular Formula: C29H21ClF6N4O
• Molecular Weight: 590.96 g/mol
• Exact Mass: 590.13
• 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
• SMILES: Cc1cc(F)cc2[nH]c(N[C@](Cc3ccccc3)(c3cc(F)cc(OC(F)(F)C(F)F)c3)c3ccc(Cl)cn3)nc12
• InChI: InChI=1S/C29H21ClF6N4O/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/h2-13,15,26H,14H2,1H3,(H2,38,39,40)/t28-/m1/s1
• InChIKey: IOAQMROFQIBPJF-MUUNZHRXSA-N
• XLogP: 8.03
• 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	590.96
LogP ≤ 5	8.03
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-4-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-fluoro-4-methyl-1H-benzimidazol-2-amine (CID 59134610) 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.

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?

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 is Cc1cc(F)cc2[nH]c(N[C@](Cc3ccccc3)(c3cc(F)cc(OC(F)(F)C(F)F)c3)c3ccc(Cl)cn3)nc12.

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?

The InChIKey is IOAQMROFQIBPJF-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H21ClF6N4O/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/h2-13,15,26H,14H2,1H3,(H2,38,39,40)/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-fluoro-4-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-fluoro-4-methyl-1H-benzimidazol-2-amine has a molecular weight of 590.96 g/mol, XLogP of 8.03, 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-4-methyl-1H-benzimidazol-2-amine is sourced from PubChem (CID 59134610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).