About N-[2-[[1-(3-chloro-4-fluorophenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
N-[2-[[1-(3-chloro-4-fluorophenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 46145172) has the molecular formula C29H26ClFN4O4
and a molecular weight of 549.00 g/mol. Its IUPAC name is N-[2-[[1-(3-chloro-4-fluorophenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide.
Molecular Properties
| Compound Name | N-[2-[[1-(3-chloro-4-fluorophenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide |
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| PubChem CID | 46145172 |
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| Molecular Formula | C29H26ClFN4O4 |
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| Molecular Weight | 549.00 g/mol |
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| Exact Mass | 548.16 |
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| IUPAC Name | N-[2-[[1-(3-chloro-4-fluorophenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide |
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| SMILES | CC(C)CN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(F)c(Cl)c1)C(=O)c1ccc2c(c1)OCO2 |
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| InChI | InChI=1S/C29H26ClFN4O4/c1-18(2)14-34(28(37)20-8-11-25-26(12-20)39-17-38-25)16-27(36)33-29-32-24(19-6-4-3-5-7-19)15-35(29)21-9-10-23(31)22(30)13-21/h3-13,15,18H,14,16-17H2,1-2H3,(H,32,33,36) |
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| InChIKey | FACKRDNFCOYIGF-UHFFFAOYSA-N |
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| XLogP | 5.80 |
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| TPSA | 85.69 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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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 | 549.00 |
| LogP ≤ 5 | 5.80 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[[1-(3-chloro-4-fluorophenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[[1-(3-chloro-4-fluorophenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide (CID 46145172) is N-[2-[[1-(3-chloro-4-fluorophenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[[1-(3-chloro-4-fluorophenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[[1-(3-chloro-4-fluorophenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide is CC(C)CN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(F)c(Cl)c1)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[[1-(3-chloro-4-fluorophenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is FACKRDNFCOYIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN4O4/c1-18(2)14-34(28(37)20-8-11-25-26(12-20)39-17-38-25)16-27(36)33-29-32-24(19-6-4-3-5-7-19)15-35(29)21-9-10-23(31)22(30)13-21/h3-13,15,18H,14,16-17H2,1-2H3,(H,32,33,36).
What are the key properties of N-[2-[[1-(3-chloro-4-fluorophenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide?
N-[2-[[1-(3-chloro-4-fluorophenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 549.00 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(3-chloro-4-fluorophenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46145172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).