About N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide
N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide (PubChem CID 146456031) has the molecular formula C29H27F2N3O2
and a molecular weight of 487.55 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide.
Molecular Properties
| Compound Name | N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide |
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| PubChem CID | 146456031 |
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| Molecular Formula | C29H27F2N3O2 |
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| Molecular Weight | 487.55 g/mol |
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| Exact Mass | 487.21 |
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| IUPAC Name | N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide |
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| SMILES | [H]/N=c1\occn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2ccc(F)cc2C)c1 |
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| InChI | InChI=1S/C29H27F2N3O2/c1-17-12-24(30)6-7-25(17)22-13-19(16-34-9-10-36-29(34)32)14-23(15-22)28(35)33-27(20-3-4-20)21-5-8-26(31)18(2)11-21/h5-15,20,27,32H,3-4,16H2,1-2H3,(H,33,35)/b32-29-/t27-/m0/s1 |
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| InChIKey | UQVLZOSFEYYOPD-ZIXXGRHBSA-N |
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| XLogP | 6.05 |
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| TPSA | 71.02 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 487.55 |
| LogP ≤ 5 | 6.05 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide?
The IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide (CID 146456031) is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide?
The canonical SMILES for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide is [H]/N=c1\occn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2ccc(F)cc2C)c1.
What is the InChIKey of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide?
The InChIKey is UQVLZOSFEYYOPD-ZIXXGRHBSA-N. The full InChI is InChI=1S/C29H27F2N3O2/c1-17-12-24(30)6-7-25(17)22-13-19(16-34-9-10-36-29(34)32)14-23(15-22)28(35)33-27(20-3-4-20)21-5-8-26(31)18(2)11-21/h5-15,20,27,32H,3-4,16H2,1-2H3,(H,33,35)/b32-29-/t27-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide?
N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide has a molecular weight of 487.55 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide is sourced from PubChem (CID 146456031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).