About methyl 3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate
methyl 3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate (PubChem CID 66586816) has the molecular formula C34H31F3N4O4
and a molecular weight of 616.64 g/mol. Its IUPAC name is methyl 3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate.
Molecular Properties
| Compound Name | methyl 3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate |
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| PubChem CID | 66586816 |
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| Molecular Formula | C34H31F3N4O4 |
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| Molecular Weight | 616.64 g/mol |
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| Exact Mass | 616.23 |
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| IUPAC Name | methyl 3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate |
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| SMILES | COC(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1 |
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| InChI | InChI=1S/C34H31F3N4O4/c1-45-33(44)25-9-6-8-23(18-25)32(43)40-29-12-11-27(41-15-3-2-4-16-41)20-28(29)30-19-24(13-14-38-30)31(42)39-21-22-7-5-10-26(17-22)34(35,36)37/h5-14,17-20H,2-4,15-16,21H2,1H3,(H,39,42)(H,40,43) |
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| InChIKey | FKNBOOPUZSMUDJ-UHFFFAOYSA-N |
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| XLogP | 6.73 |
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| TPSA | 100.63 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 616.64 |
| LogP ≤ 5 | 6.73 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of methyl 3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate (CID 66586816) is methyl 3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate is COC(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of methyl 3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate?
The InChIKey is FKNBOOPUZSMUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F3N4O4/c1-45-33(44)25-9-6-8-23(18-25)32(43)40-29-12-11-27(41-15-3-2-4-16-41)20-28(29)30-19-24(13-14-38-30)31(42)39-21-22-7-5-10-26(17-22)34(35,36)37/h5-14,17-20H,2-4,15-16,21H2,1H3,(H,39,42)(H,40,43).
What are the key properties of methyl 3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate?
methyl 3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate has a molecular weight of 616.64 g/mol, XLogP of 6.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoate is sourced from PubChem (CID 66586816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).