About N-(cyclopentylmethyl)-N-ethyl-6-[[N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]anilino]methyl]-2,3-dihydro-1H-inden-5-amine
N-(cyclopentylmethyl)-N-ethyl-6-[[N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]anilino]methyl]-2,3-dihydro-1H-inden-5-amine (PubChem CID 59658080) has the molecular formula C33H36F3N3
and a molecular weight of 531.67 g/mol. Its IUPAC name is N-(cyclopentylmethyl)-N-ethyl-6-[[N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]anilino]methyl]-2,3-dihydro-1H-inden-5-amine.
Molecular Properties
| Compound Name | N-(cyclopentylmethyl)-N-ethyl-6-[[N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]anilino]methyl]-2,3-dihydro-1H-inden-5-amine |
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| PubChem CID | 59658080 |
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| Molecular Formula | C33H36F3N3 |
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| Molecular Weight | 531.67 g/mol |
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| Exact Mass | 531.29 |
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| IUPAC Name | N-(cyclopentylmethyl)-N-ethyl-6-[[N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]anilino]methyl]-2,3-dihydro-1H-inden-5-amine |
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| SMILES | [C-]#[N+]c1cc(CN(Cc2cc3c(cc2N(CC)CC2CCCC2)CCC3)c2ccccc2)cc(C(F)(F)F)c1 |
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| InChI | InChI=1S/C33H36F3N3/c1-3-38(21-24-10-7-8-11-24)32-19-27-13-9-12-26(27)18-28(32)23-39(31-14-5-4-6-15-31)22-25-16-29(33(34,35)36)20-30(17-25)37-2/h4-6,14-20,24H,3,7-13,21-23H2,1H3 |
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| InChIKey | OWASGVDSXSHQGX-UHFFFAOYSA-N |
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| XLogP | 8.97 |
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| TPSA | 10.84 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 9 |
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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 | 531.67 |
| LogP ≤ 5 | 8.97 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(cyclopentylmethyl)-N-ethyl-6-[[N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]anilino]methyl]-2,3-dihydro-1H-inden-5-amine?
The IUPAC name of N-(cyclopentylmethyl)-N-ethyl-6-[[N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]anilino]methyl]-2,3-dihydro-1H-inden-5-amine (CID 59658080) is N-(cyclopentylmethyl)-N-ethyl-6-[[N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]anilino]methyl]-2,3-dihydro-1H-inden-5-amine.
What is the SMILES notation for N-(cyclopentylmethyl)-N-ethyl-6-[[N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]anilino]methyl]-2,3-dihydro-1H-inden-5-amine?
The canonical SMILES for N-(cyclopentylmethyl)-N-ethyl-6-[[N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]anilino]methyl]-2,3-dihydro-1H-inden-5-amine is [C-]#[N+]c1cc(CN(Cc2cc3c(cc2N(CC)CC2CCCC2)CCC3)c2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of N-(cyclopentylmethyl)-N-ethyl-6-[[N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]anilino]methyl]-2,3-dihydro-1H-inden-5-amine?
The InChIKey is OWASGVDSXSHQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N3/c1-3-38(21-24-10-7-8-11-24)32-19-27-13-9-12-26(27)18-28(32)23-39(31-14-5-4-6-15-31)22-25-16-29(33(34,35)36)20-30(17-25)37-2/h4-6,14-20,24H,3,7-13,21-23H2,1H3.
What are the key properties of N-(cyclopentylmethyl)-N-ethyl-6-[[N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]anilino]methyl]-2,3-dihydro-1H-inden-5-amine?
N-(cyclopentylmethyl)-N-ethyl-6-[[N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]anilino]methyl]-2,3-dihydro-1H-inden-5-amine has a molecular weight of 531.67 g/mol, XLogP of 8.97, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopentylmethyl)-N-ethyl-6-[[N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]anilino]methyl]-2,3-dihydro-1H-inden-5-amine is sourced from PubChem (CID 59658080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).