About 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]-N-ethylpiperidine-1-carboxamide
4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]-N-ethylpiperidine-1-carboxamide (PubChem CID 126688619) has the molecular formula C27H30F2N6O4
and a molecular weight of 540.57 g/mol. Its IUPAC name is 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]-N-ethylpiperidine-1-carboxamide.
Molecular Properties
| Compound Name | 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]-N-ethylpiperidine-1-carboxamide |
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| PubChem CID | 126688619 |
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| Molecular Formula | C27H30F2N6O4 |
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| Molecular Weight | 540.57 g/mol |
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| Exact Mass | 540.23 |
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| IUPAC Name | 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]-N-ethylpiperidine-1-carboxamide |
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| SMILES | CCNC(=O)N1CCC(n2c(NC(=O)c3cccc(C(F)F)c3)nc3cc(N4CCOCC4=O)ccc32)CC1 |
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| InChI | InChI=1S/C27H30F2N6O4/c1-2-30-27(38)33-10-8-19(9-11-33)35-22-7-6-20(34-12-13-39-16-23(34)36)15-21(22)31-26(35)32-25(37)18-5-3-4-17(14-18)24(28)29/h3-7,14-15,19,24H,2,8-13,16H2,1H3,(H,30,38)(H,31,32,37) |
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| InChIKey | FMTOYFFNEOGORP-UHFFFAOYSA-N |
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| XLogP | 3.96 |
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| TPSA | 108.80 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 540.57 |
| LogP ≤ 5 | 3.96 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]-N-ethylpiperidine-1-carboxamide?
The IUPAC name of 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]-N-ethylpiperidine-1-carboxamide (CID 126688619) is 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]-N-ethylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]-N-ethylpiperidine-1-carboxamide?
The canonical SMILES for 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]-N-ethylpiperidine-1-carboxamide is CCNC(=O)N1CCC(n2c(NC(=O)c3cccc(C(F)F)c3)nc3cc(N4CCOCC4=O)ccc32)CC1.
What is the InChIKey of 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]-N-ethylpiperidine-1-carboxamide?
The InChIKey is FMTOYFFNEOGORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O4/c1-2-30-27(38)33-10-8-19(9-11-33)35-22-7-6-20(34-12-13-39-16-23(34)36)15-21(22)31-26(35)32-25(37)18-5-3-4-17(14-18)24(28)29/h3-7,14-15,19,24H,2,8-13,16H2,1H3,(H,30,38)(H,31,32,37).
What are the key properties of 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]-N-ethylpiperidine-1-carboxamide?
4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]-N-ethylpiperidine-1-carboxamide has a molecular weight of 540.57 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]-N-ethylpiperidine-1-carboxamide is sourced from PubChem (CID 126688619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).