About [1-[5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]piperidin-4-yl]carbamic acid
[1-[5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]piperidin-4-yl]carbamic acid (PubChem CID 118007632) has the molecular formula C28H33FN6O4
and a molecular weight of 536.61 g/mol. Its IUPAC name is [1-[5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]piperidin-4-yl]carbamic acid.
Molecular Properties
| Compound Name | [1-[5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]piperidin-4-yl]carbamic acid |
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| PubChem CID | 118007632 |
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| Molecular Formula | C28H33FN6O4 |
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| Molecular Weight | 536.61 g/mol |
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| Exact Mass | 536.25 |
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| IUPAC Name | [1-[5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]piperidin-4-yl]carbamic acid |
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| SMILES | COC(=O)Nc1ccc(-c2cnc(C3NCC(N4CCC(NC(=O)O)CC4)CC3c3ccc(F)cc3)[nH]2)cc1 |
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| InChI | InChI=1S/C28H33FN6O4/c1-39-28(38)33-20-8-4-18(5-9-20)24-16-31-26(34-24)25-23(17-2-6-19(29)7-3-17)14-22(15-30-25)35-12-10-21(11-13-35)32-27(36)37/h2-9,16,21-23,25,30,32H,10-15H2,1H3,(H,31,34)(H,33,38)(H,36,37) |
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| InChIKey | RKEXIKWMWWLDRM-UHFFFAOYSA-N |
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| XLogP | 4.31 |
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| TPSA | 131.61 Ų |
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| H-Bond Donors | 5 |
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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 |
|---|
| MW ≤ 500 | 536.61 |
| LogP ≤ 5 | 4.31 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [1-[5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]piperidin-4-yl]carbamic acid?
The IUPAC name of [1-[5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]piperidin-4-yl]carbamic acid (CID 118007632) is [1-[5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-[5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]piperidin-4-yl]carbamic acid?
The canonical SMILES for [1-[5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]piperidin-4-yl]carbamic acid is COC(=O)Nc1ccc(-c2cnc(C3NCC(N4CCC(NC(=O)O)CC4)CC3c3ccc(F)cc3)[nH]2)cc1.
What is the InChIKey of [1-[5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]piperidin-4-yl]carbamic acid?
The InChIKey is RKEXIKWMWWLDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O4/c1-39-28(38)33-20-8-4-18(5-9-20)24-16-31-26(34-24)25-23(17-2-6-19(29)7-3-17)14-22(15-30-25)35-12-10-21(11-13-35)32-27(36)37/h2-9,16,21-23,25,30,32H,10-15H2,1H3,(H,31,34)(H,33,38)(H,36,37).
What are the key properties of [1-[5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]piperidin-4-yl]carbamic acid?
[1-[5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]piperidin-4-yl]carbamic acid has a molecular weight of 536.61 g/mol, XLogP of 4.31, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 118007632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).