About N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1-methylsulfonylindol-4-yl)oxypropan-1-amine
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1-methylsulfonylindol-4-yl)oxypropan-1-amine (PubChem CID 11377209) has the molecular formula C34H32ClF3N2O3S
and a molecular weight of 641.16 g/mol. Its IUPAC name is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1-methylsulfonylindol-4-yl)oxypropan-1-amine.
Molecular Properties
| Compound Name | N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1-methylsulfonylindol-4-yl)oxypropan-1-amine |
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| PubChem CID | 11377209 |
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| Molecular Formula | C34H32ClF3N2O3S |
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| Molecular Weight | 641.16 g/mol |
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| Exact Mass | 640.18 |
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| IUPAC Name | N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1-methylsulfonylindol-4-yl)oxypropan-1-amine |
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| SMILES | CS(=O)(=O)n1ccc2c(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)cccc21 |
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| InChI | InChI=1S/C34H32ClF3N2O3S/c1-44(41,42)40-21-19-28-31(40)17-9-18-32(28)43-22-10-20-39(23-27-15-8-16-30(33(27)35)34(36,37)38)24-29(25-11-4-2-5-12-25)26-13-6-3-7-14-26/h2-9,11-19,21,29H,10,20,22-24H2,1H3 |
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| InChIKey | PMNRZVRQMPJDNZ-UHFFFAOYSA-N |
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| XLogP | 8.22 |
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| TPSA | 51.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 641.16 |
| LogP ≤ 5 | 8.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1-methylsulfonylindol-4-yl)oxypropan-1-amine?
The IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1-methylsulfonylindol-4-yl)oxypropan-1-amine (CID 11377209) is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1-methylsulfonylindol-4-yl)oxypropan-1-amine.
What is the SMILES notation for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1-methylsulfonylindol-4-yl)oxypropan-1-amine?
The canonical SMILES for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1-methylsulfonylindol-4-yl)oxypropan-1-amine is CS(=O)(=O)n1ccc2c(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)cccc21.
What is the InChIKey of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1-methylsulfonylindol-4-yl)oxypropan-1-amine?
The InChIKey is PMNRZVRQMPJDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClF3N2O3S/c1-44(41,42)40-21-19-28-31(40)17-9-18-32(28)43-22-10-20-39(23-27-15-8-16-30(33(27)35)34(36,37)38)24-29(25-11-4-2-5-12-25)26-13-6-3-7-14-26/h2-9,11-19,21,29H,10,20,22-24H2,1H3.
What are the key properties of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1-methylsulfonylindol-4-yl)oxypropan-1-amine?
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1-methylsulfonylindol-4-yl)oxypropan-1-amine has a molecular weight of 641.16 g/mol, XLogP of 8.22, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-(1-methylsulfonylindol-4-yl)oxypropan-1-amine is sourced from PubChem (CID 11377209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).