About N-[(2-chloro-5-fluorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
N-[(2-chloro-5-fluorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine (PubChem CID 58920415) has the molecular formula C27H19Cl2F5N2
and a molecular weight of 537.36 g/mol. Its IUPAC name is N-[(2-chloro-5-fluorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine.
Molecular Properties
| Compound Name | N-[(2-chloro-5-fluorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine |
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| PubChem CID | 58920415 |
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| Molecular Formula | C27H19Cl2F5N2 |
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| Molecular Weight | 537.36 g/mol |
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| Exact Mass | 536.08 |
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| IUPAC Name | N-[(2-chloro-5-fluorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine |
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| SMILES | Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCc2cc(F)ccc2Cl)c2ccc(Cl)cn2)c1 |
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| InChI | InChI=1S/C27H19Cl2F5N2/c28-21-6-9-25(35-16-21)26(14-17-4-2-1-3-5-17,36-15-18-10-22(30)7-8-24(18)29)19-11-20(27(32,33)34)13-23(31)12-19/h1-13,16,36H,14-15H2 |
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| InChIKey | STTPSGYYEGPZET-UHFFFAOYSA-N |
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| XLogP | 7.96 |
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| TPSA | 24.92 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 537.36 |
| LogP ≤ 5 | 7.96 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
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Frequently Asked Questions
What is the IUPAC name of N-[(2-chloro-5-fluorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
The IUPAC name of N-[(2-chloro-5-fluorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine (CID 58920415) is N-[(2-chloro-5-fluorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine.
What is the SMILES notation for N-[(2-chloro-5-fluorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
The canonical SMILES for N-[(2-chloro-5-fluorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine is Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCc2cc(F)ccc2Cl)c2ccc(Cl)cn2)c1.
What is the InChIKey of N-[(2-chloro-5-fluorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
The InChIKey is STTPSGYYEGPZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2F5N2/c28-21-6-9-25(35-16-21)26(14-17-4-2-1-3-5-17,36-15-18-10-22(30)7-8-24(18)29)19-11-20(27(32,33)34)13-23(31)12-19/h1-13,16,36H,14-15H2.
What are the key properties of N-[(2-chloro-5-fluorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
N-[(2-chloro-5-fluorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine has a molecular weight of 537.36 g/mol, XLogP of 7.96, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-fluorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine is sourced from PubChem (CID 58920415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).