About butanamide;1-(cyclohexylmethyl)-2-(9H-fluoren-1-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid
butanamide;1-(cyclohexylmethyl)-2-(9H-fluoren-1-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid (PubChem CID 160803106) has the molecular formula C36H37F3N2O4
and a molecular weight of 618.70 g/mol. Its IUPAC name is butanamide;1-(cyclohexylmethyl)-2-(9H-fluoren-1-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid.
Molecular Properties
| Compound Name | butanamide;1-(cyclohexylmethyl)-2-(9H-fluoren-1-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid |
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| PubChem CID | 160803106 |
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| Molecular Formula | C36H37F3N2O4 |
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| Molecular Weight | 618.70 g/mol |
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| Exact Mass | 618.27 |
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| IUPAC Name | butanamide;1-(cyclohexylmethyl)-2-(9H-fluoren-1-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid |
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| SMILES | CCCC(N)=O.O=C(O)c1cc(-c2ccc(OC(F)(F)F)cc2)n(CC2CCCCC2)c1-c1cccc2c1Cc1ccccc1-2 |
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| InChI | InChI=1S/C32H28F3NO3.C4H9NO/c33-32(34,35)39-23-15-13-21(14-16-23)29-18-28(31(37)38)30(36(29)19-20-7-2-1-3-8-20)26-12-6-11-25-24-10-5-4-9-22(24)17-27(25)26;1-2-3-4(5)6/h4-6,9-16,18,20H,1-3,7-8,17,19H2,(H,37,38);2-3H2,1H3,(H2,5,6) |
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| InChIKey | SDIOFLYHSVKRLJ-UHFFFAOYSA-N |
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| XLogP | 8.84 |
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| TPSA | 94.55 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 618.70 |
| LogP ≤ 5 | 8.84 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of butanamide;1-(cyclohexylmethyl)-2-(9H-fluoren-1-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid?
The IUPAC name of butanamide;1-(cyclohexylmethyl)-2-(9H-fluoren-1-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid (CID 160803106) is butanamide;1-(cyclohexylmethyl)-2-(9H-fluoren-1-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for butanamide;1-(cyclohexylmethyl)-2-(9H-fluoren-1-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid?
The canonical SMILES for butanamide;1-(cyclohexylmethyl)-2-(9H-fluoren-1-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid is CCCC(N)=O.O=C(O)c1cc(-c2ccc(OC(F)(F)F)cc2)n(CC2CCCCC2)c1-c1cccc2c1Cc1ccccc1-2.
What is the InChIKey of butanamide;1-(cyclohexylmethyl)-2-(9H-fluoren-1-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid?
The InChIKey is SDIOFLYHSVKRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3NO3.C4H9NO/c33-32(34,35)39-23-15-13-21(14-16-23)29-18-28(31(37)38)30(36(29)19-20-7-2-1-3-8-20)26-12-6-11-25-24-10-5-4-9-22(24)17-27(25)26;1-2-3-4(5)6/h4-6,9-16,18,20H,1-3,7-8,17,19H2,(H,37,38);2-3H2,1H3,(H2,5,6).
What are the key properties of butanamide;1-(cyclohexylmethyl)-2-(9H-fluoren-1-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid?
butanamide;1-(cyclohexylmethyl)-2-(9H-fluoren-1-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid has a molecular weight of 618.70 g/mol, XLogP of 8.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanamide;1-(cyclohexylmethyl)-2-(9H-fluoren-1-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 160803106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).