About N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethyl)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethyl)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (PubChem CID 146455769) has the molecular formula C30H28F4N4O
and a molecular weight of 536.57 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethyl)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.
Molecular Properties
| Compound Name | N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethyl)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide |
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| PubChem CID | 146455769 |
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| Molecular Formula | C30H28F4N4O |
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| Molecular Weight | 536.57 g/mol |
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| Exact Mass | 536.22 |
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| IUPAC Name | N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethyl)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide |
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| SMILES | [H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2ccc(F)cc2C(F)F)c1 |
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| InChI | InChI=1S/C30H28F4N4O/c1-17-11-20(5-8-26(17)32)27(19-3-4-19)36-29(39)22-13-18(16-38-10-9-37(2)30(38)35)12-21(14-22)24-7-6-23(31)15-25(24)28(33)34/h5-15,19,27-28,35H,3-4,16H2,1-2H3,(H,36,39)/b35-30+/t27-/m0/s1 |
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| InChIKey | FKEDSTGSVSSBBI-AUKBDKKTSA-N |
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| XLogP | 6.43 |
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| TPSA | 62.81 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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 536.57 |
| LogP ≤ 5 | 6.43 |
| 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-[2-(difluoromethyl)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethyl)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (CID 146455769) is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethyl)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethyl)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethyl)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2ccc(F)cc2C(F)F)c1.
What is the InChIKey of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethyl)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The InChIKey is FKEDSTGSVSSBBI-AUKBDKKTSA-N. The full InChI is InChI=1S/C30H28F4N4O/c1-17-11-20(5-8-26(17)32)27(19-3-4-19)36-29(39)22-13-18(16-38-10-9-37(2)30(38)35)12-21(14-22)24-7-6-23(31)15-25(24)28(33)34/h5-15,19,27-28,35H,3-4,16H2,1-2H3,(H,36,39)/b35-30+/t27-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethyl)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethyl)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide has a molecular weight of 536.57 g/mol, XLogP of 6.43, 8 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-[2-(difluoromethyl)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is sourced from PubChem (CID 146455769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).