About 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]-5,6-dimethyl-1H-benzimidazol-2-amine (PubChem CID 16745244) has the molecular formula C29H23ClF4N4
and a molecular weight of 538.98 g/mol. Its IUPAC name is N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5,6-dimethyl-1H-benzimidazol-2-amine.
Molecular Properties
| Compound Name | N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5,6-dimethyl-1H-benzimidazol-2-amine |
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| PubChem CID | 16745244 |
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| Molecular Formula | C29H23ClF4N4 |
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| Molecular Weight | 538.98 g/mol |
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| Exact Mass | 538.15 |
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| IUPAC Name | N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5,6-dimethyl-1H-benzimidazol-2-amine |
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| SMILES | Cc1cc2nc(N[C@](Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)[nH]c2cc1C |
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| InChI | InChI=1S/C29H23ClF4N4/c1-17-10-24-25(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/h3-14,16H,15H2,1-2H3,(H2,36,37,38)/t28-/m1/s1 |
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| InChIKey | SORGFUISGFLQNB-MUUNZHRXSA-N |
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| XLogP | 7.98 |
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| TPSA | 53.60 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 538.98 |
| LogP ≤ 5 | 7.98 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5,6-dimethyl-1H-benzimidazol-2-amine?
The IUPAC name of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5,6-dimethyl-1H-benzimidazol-2-amine (CID 16745244) is N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5,6-dimethyl-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5,6-dimethyl-1H-benzimidazol-2-amine?
The canonical SMILES for N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5,6-dimethyl-1H-benzimidazol-2-amine is Cc1cc2nc(N[C@](Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)[nH]c2cc1C.
What is the InChIKey of N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5,6-dimethyl-1H-benzimidazol-2-amine?
The InChIKey is SORGFUISGFLQNB-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H23ClF4N4/c1-17-10-24-25(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/h3-14,16H,15H2,1-2H3,(H2,36,37,38)/t28-/m1/s1.
What are the key properties of 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]-5,6-dimethyl-1H-benzimidazol-2-amine has a molecular weight of 538.98 g/mol, XLogP of 7.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5,6-dimethyl-1H-benzimidazol-2-amine is sourced from PubChem (CID 16745244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).