About N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (PubChem CID 146456042) has the molecular formula C30H30F2N4O
and a molecular weight of 500.59 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.
Molecular Properties
| Compound Name | N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide |
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| PubChem CID | 146456042 |
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| Molecular Formula | C30H30F2N4O |
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| Molecular Weight | 500.59 g/mol |
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| Exact Mass | 500.24 |
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| IUPAC Name | N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-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)c1 |
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| InChI | InChI=1S/C30H30F2N4O/c1-18-13-25(31)7-8-26(18)23-14-20(17-36-11-10-35(3)30(36)33)15-24(16-23)29(37)34-28(21-4-5-21)22-6-9-27(32)19(2)12-22/h6-16,21,28,33H,4-5,17H2,1-3H3,(H,34,37)/b33-30+/t28-/m0/s1 |
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| InChIKey | CNTZMTRZTREIRC-PJWAMFMCSA-N |
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| XLogP | 5.80 |
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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 | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 500.59 |
| LogP ≤ 5 | 5.80 |
| 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-3-methylimidazol-1-yl)methyl]benzamide?
The IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (CID 146456042) is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-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-3-methylimidazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-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)c1.
What is the InChIKey of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The InChIKey is CNTZMTRZTREIRC-PJWAMFMCSA-N. The full InChI is InChI=1S/C30H30F2N4O/c1-18-13-25(31)7-8-26(18)23-14-20(17-36-11-10-35(3)30(36)33)15-24(16-23)29(37)34-28(21-4-5-21)22-6-9-27(32)19(2)12-22/h6-16,21,28,33H,4-5,17H2,1-3H3,(H,34,37)/b33-30+/t28-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide has a molecular weight of 500.59 g/mol, XLogP of 5.80, 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-3-methylimidazol-1-yl)methyl]benzamide is sourced from PubChem (CID 146456042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).