About N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide
N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide (PubChem CID 157196713) has the molecular formula C32H31ClFN3O2
and a molecular weight of 544.07 g/mol. Its IUPAC name is N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide.
Molecular Properties
| Compound Name | N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide |
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| PubChem CID | 157196713 |
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| Molecular Formula | C32H31ClFN3O2 |
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| Molecular Weight | 544.07 g/mol |
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| Exact Mass | 543.21 |
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| IUPAC Name | N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide |
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| SMILES | CC(=O)/C=C/c1cc(F)cc(N(Cc2ccc(-c3ccc4c(c3)ncn4C)cc2Cl)C(=O)C2CCCCC2)c1 |
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| InChI | InChI=1S/C32H31ClFN3O2/c1-21(38)8-9-22-14-27(34)18-28(15-22)37(32(39)23-6-4-3-5-7-23)19-26-11-10-24(16-29(26)33)25-12-13-31-30(17-25)35-20-36(31)2/h8-18,20,23H,3-7,19H2,1-2H3/b9-8+ |
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| InChIKey | SDROUFGBSYVWLO-CMDGGOBGSA-N |
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| XLogP | 7.75 |
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| TPSA | 55.20 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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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 | 544.07 |
| LogP ≤ 5 | 7.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide (CID 157196713) is N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide is CC(=O)/C=C/c1cc(F)cc(N(Cc2ccc(-c3ccc4c(c3)ncn4C)cc2Cl)C(=O)C2CCCCC2)c1.
What is the InChIKey of N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide?
The InChIKey is SDROUFGBSYVWLO-CMDGGOBGSA-N. The full InChI is InChI=1S/C32H31ClFN3O2/c1-21(38)8-9-22-14-27(34)18-28(15-22)37(32(39)23-6-4-3-5-7-23)19-26-11-10-24(16-29(26)33)25-12-13-31-30(17-25)35-20-36(31)2/h8-18,20,23H,3-7,19H2,1-2H3/b9-8+.
What are the key properties of N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide?
N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide has a molecular weight of 544.07 g/mol, XLogP of 7.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[3-fluoro-5-[(E)-3-oxobut-1-enyl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 157196713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).