About 3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]-N-[(6-chloro-3-pyridinyl)methyl]-N-methylbenzamide
3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]-N-[(6-chloro-3-pyridinyl)methyl]-N-methylbenzamide (PubChem CID 135163431) has the molecular formula C30H24ClF2N5O2
and a molecular weight of 560.00 g/mol. Its IUPAC name is 3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]-N-[(6-chloro-3-pyridinyl)methyl]-N-methylbenzamide.
Molecular Properties
| Compound Name | 3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]-N-[(6-chloro-3-pyridinyl)methyl]-N-methylbenzamide |
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| PubChem CID | 135163431 |
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| Molecular Formula | C30H24ClF2N5O2 |
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| Molecular Weight | 560.00 g/mol |
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| Exact Mass | 559.16 |
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| IUPAC Name | 3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]-N-[(6-chloro-3-pyridinyl)methyl]-N-methylbenzamide |
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| SMILES | CN(Cc1ccc(Cl)nc1)C(=O)c1cccc(CN2C(=O)C(c3ccc(F)cc3)(c3ccc(F)cc3)N=C2N)c1 |
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| InChI | InChI=1S/C30H24ClF2N5O2/c1-37(17-20-5-14-26(31)35-16-20)27(39)21-4-2-3-19(15-21)18-38-28(40)30(36-29(38)34,22-6-10-24(32)11-7-22)23-8-12-25(33)13-9-23/h2-16H,17-18H2,1H3,(H2,34,36) |
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| InChIKey | YWMSAHGAHHRKMC-UHFFFAOYSA-N |
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| XLogP | 4.89 |
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| TPSA | 91.89 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 560.00 |
| LogP ≤ 5 | 4.89 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]-N-[(6-chloro-3-pyridinyl)methyl]-N-methylbenzamide?
The IUPAC name of 3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]-N-[(6-chloro-3-pyridinyl)methyl]-N-methylbenzamide (CID 135163431) is 3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]-N-[(6-chloro-3-pyridinyl)methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]-N-[(6-chloro-3-pyridinyl)methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]-N-[(6-chloro-3-pyridinyl)methyl]-N-methylbenzamide is CN(Cc1ccc(Cl)nc1)C(=O)c1cccc(CN2C(=O)C(c3ccc(F)cc3)(c3ccc(F)cc3)N=C2N)c1.
What is the InChIKey of 3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]-N-[(6-chloro-3-pyridinyl)methyl]-N-methylbenzamide?
The InChIKey is YWMSAHGAHHRKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClF2N5O2/c1-37(17-20-5-14-26(31)35-16-20)27(39)21-4-2-3-19(15-21)18-38-28(40)30(36-29(38)34,22-6-10-24(32)11-7-22)23-8-12-25(33)13-9-23/h2-16H,17-18H2,1H3,(H2,34,36).
What are the key properties of 3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]-N-[(6-chloro-3-pyridinyl)methyl]-N-methylbenzamide?
3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]-N-[(6-chloro-3-pyridinyl)methyl]-N-methylbenzamide has a molecular weight of 560.00 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]-N-[(6-chloro-3-pyridinyl)methyl]-N-methylbenzamide is sourced from PubChem (CID 135163431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).