About 2-[[6-chloro-2-[4-[3-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide
2-[[6-chloro-2-[4-[3-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide (PubChem CID 86592168) has the molecular formula C25H30ClF3N6O3
and a molecular weight of 555.00 g/mol. Its IUPAC name is 2-[[6-chloro-2-[4-[3-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide.
Molecular Properties
| Compound Name | 2-[[6-chloro-2-[4-[3-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide |
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| PubChem CID | 86592168 |
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| Molecular Formula | C25H30ClF3N6O3 |
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| Molecular Weight | 555.00 g/mol |
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| Exact Mass | 554.20 |
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| IUPAC Name | 2-[[6-chloro-2-[4-[3-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide |
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| SMILES | CCOCCCNC(=O)C(CC(C)C)Nc1cc(Cl)nc(-n2cnc(-c3cccc(OC(F)(F)F)c3)c2)n1 |
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| InChI | InChI=1S/C25H30ClF3N6O3/c1-4-37-10-6-9-30-23(36)19(11-16(2)3)32-22-13-21(26)33-24(34-22)35-14-20(31-15-35)17-7-5-8-18(12-17)38-25(27,28)29/h5,7-8,12-16,19H,4,6,9-11H2,1-3H3,(H,30,36)(H,32,33,34) |
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| InChIKey | UYFLLTYTLURFAV-UHFFFAOYSA-N |
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| XLogP | 5.25 |
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| TPSA | 103.19 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 555.00 |
| LogP ≤ 5 | 5.25 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[6-chloro-2-[4-[3-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide?
The IUPAC name of 2-[[6-chloro-2-[4-[3-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide (CID 86592168) is 2-[[6-chloro-2-[4-[3-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide.
What is the SMILES notation for 2-[[6-chloro-2-[4-[3-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide?
The canonical SMILES for 2-[[6-chloro-2-[4-[3-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide is CCOCCCNC(=O)C(CC(C)C)Nc1cc(Cl)nc(-n2cnc(-c3cccc(OC(F)(F)F)c3)c2)n1.
What is the InChIKey of 2-[[6-chloro-2-[4-[3-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide?
The InChIKey is UYFLLTYTLURFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClF3N6O3/c1-4-37-10-6-9-30-23(36)19(11-16(2)3)32-22-13-21(26)33-24(34-22)35-14-20(31-15-35)17-7-5-8-18(12-17)38-25(27,28)29/h5,7-8,12-16,19H,4,6,9-11H2,1-3H3,(H,30,36)(H,32,33,34).
What are the key properties of 2-[[6-chloro-2-[4-[3-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide?
2-[[6-chloro-2-[4-[3-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide has a molecular weight of 555.00 g/mol, XLogP of 5.25, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-2-[4-[3-(trifluoromethoxy)phenyl]imidazol-1-yl]pyrimidin-4-yl]amino]-N-(3-ethoxypropyl)-4-methylpentanamide is sourced from PubChem (CID 86592168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).