About tert-butyl 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]piperidine-1-carboxylate
tert-butyl 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]piperidine-1-carboxylate (PubChem CID 126688391) has the molecular formula C29H33F2N5O5
and a molecular weight of 569.61 g/mol. Its IUPAC name is tert-butyl 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]piperidine-1-carboxylate |
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| PubChem CID | 126688391 |
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| Molecular Formula | C29H33F2N5O5 |
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| Molecular Weight | 569.61 g/mol |
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| Exact Mass | 569.24 |
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| IUPAC Name | tert-butyl 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]piperidine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCC(n2c(NC(=O)c3cccc(C(F)F)c3)nc3cc(N4CCOCC4=O)ccc32)CC1 |
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| InChI | InChI=1S/C29H33F2N5O5/c1-29(2,3)41-28(39)34-11-9-20(10-12-34)36-23-8-7-21(35-13-14-40-17-24(35)37)16-22(23)32-27(36)33-26(38)19-6-4-5-18(15-19)25(30)31/h4-8,15-16,20,25H,9-14,17H2,1-3H3,(H,32,33,38) |
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| InChIKey | IFOBSJQPTLTCHP-UHFFFAOYSA-N |
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| XLogP | 5.16 |
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| TPSA | 106.00 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 569.61 |
| LogP ≤ 5 | 5.16 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]piperidine-1-carboxylate (CID 126688391) is tert-butyl 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2c(NC(=O)c3cccc(C(F)F)c3)nc3cc(N4CCOCC4=O)ccc32)CC1.
What is the InChIKey of tert-butyl 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]piperidine-1-carboxylate?
The InChIKey is IFOBSJQPTLTCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N5O5/c1-29(2,3)41-28(39)34-11-9-20(10-12-34)36-23-8-7-21(35-13-14-40-17-24(35)37)16-22(23)32-27(36)33-26(38)19-6-4-5-18(15-19)25(30)31/h4-8,15-16,20,25H,9-14,17H2,1-3H3,(H,32,33,38).
What are the key properties of tert-butyl 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 569.61 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 126688391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).