About N-[(2S)-2-[(4-methoxyphenyl)methylamino]-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
N-[(2S)-2-[(4-methoxyphenyl)methylamino]-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 24798071) has the molecular formula C32H29F3N2O2
and a molecular weight of 530.59 g/mol. Its IUPAC name is N-[(2S)-2-[(4-methoxyphenyl)methylamino]-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide.
Molecular Properties
| Compound Name | N-[(2S)-2-[(4-methoxyphenyl)methylamino]-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide |
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| PubChem CID | 24798071 |
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| Molecular Formula | C32H29F3N2O2 |
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| Molecular Weight | 530.59 g/mol |
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| Exact Mass | 530.22 |
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| IUPAC Name | N-[(2S)-2-[(4-methoxyphenyl)methylamino]-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide |
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| SMILES | COc1ccc(CN[C@H]2Cc3ccc(NC(=O)c4cccc(C)c4-c4ccc(C(F)(F)F)cc4)cc3C2)cc1 |
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| InChI | InChI=1S/C32H29F3N2O2/c1-20-4-3-5-29(30(20)22-8-11-25(12-9-22)32(33,34)35)31(38)37-26-13-10-23-16-27(18-24(23)17-26)36-19-21-6-14-28(39-2)15-7-21/h3-15,17,27,36H,16,18-19H2,1-2H3,(H,37,38)/t27-/m0/s1 |
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| InChIKey | YZGYHMBCXQCNDC-MHZLTWQESA-N |
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| XLogP | 7.20 |
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| TPSA | 50.36 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 530.59 |
| LogP ≤ 5 | 7.20 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of N-[(2S)-2-[(4-methoxyphenyl)methylamino]-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[(2S)-2-[(4-methoxyphenyl)methylamino]-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide (CID 24798071) is N-[(2S)-2-[(4-methoxyphenyl)methylamino]-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[(2S)-2-[(4-methoxyphenyl)methylamino]-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[(2S)-2-[(4-methoxyphenyl)methylamino]-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide is COc1ccc(CN[C@H]2Cc3ccc(NC(=O)c4cccc(C)c4-c4ccc(C(F)(F)F)cc4)cc3C2)cc1.
What is the InChIKey of N-[(2S)-2-[(4-methoxyphenyl)methylamino]-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is YZGYHMBCXQCNDC-MHZLTWQESA-N. The full InChI is InChI=1S/C32H29F3N2O2/c1-20-4-3-5-29(30(20)22-8-11-25(12-9-22)32(33,34)35)31(38)37-26-13-10-23-16-27(18-24(23)17-26)36-19-21-6-14-28(39-2)15-7-21/h3-15,17,27,36H,16,18-19H2,1-2H3,(H,37,38)/t27-/m0/s1.
What are the key properties of N-[(2S)-2-[(4-methoxyphenyl)methylamino]-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[(2S)-2-[(4-methoxyphenyl)methylamino]-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 530.59 g/mol, XLogP of 7.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(4-methoxyphenyl)methylamino]-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 24798071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).