About N-[6-[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]indol-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide
N-[6-[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]indol-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide (PubChem CID 42602842) has the molecular formula C35H30F3N5O5
and a molecular weight of 657.65 g/mol. Its IUPAC name is N-[6-[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]indol-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | N-[6-[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]indol-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide |
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| PubChem CID | 42602842 |
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| Molecular Formula | C35H30F3N5O5 |
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| Molecular Weight | 657.65 g/mol |
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| Exact Mass | 657.22 |
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| IUPAC Name | N-[6-[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]indol-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide |
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| SMILES | O=C(Nc1ccc(Oc2cccc3c2ccn3CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1)c1ccc(C(F)(F)F)cc1 |
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| InChI | InChI=1S/C35H30F3N5O5/c36-35(37,38)25-7-5-24(6-8-25)34(45)40-26-9-11-32(39-19-26)48-29-3-1-2-28-27(29)12-13-43(28)21-33(44)42-16-14-41(15-17-42)20-23-4-10-30-31(18-23)47-22-46-30/h1-13,18-19H,14-17,20-22H2,(H,40,45) |
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| InChIKey | NQLTVYLJWAUGGZ-UHFFFAOYSA-N |
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| XLogP | 6.17 |
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| TPSA | 98.16 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 657.65 |
| LogP ≤ 5 | 6.17 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[6-[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]indol-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]indol-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide (CID 42602842) is N-[6-[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]indol-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]indol-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]indol-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide is O=C(Nc1ccc(Oc2cccc3c2ccn3CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[6-[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]indol-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The InChIKey is NQLTVYLJWAUGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F3N5O5/c36-35(37,38)25-7-5-24(6-8-25)34(45)40-26-9-11-32(39-19-26)48-29-3-1-2-28-27(29)12-13-43(28)21-33(44)42-16-14-41(15-17-42)20-23-4-10-30-31(18-23)47-22-46-30/h1-13,18-19H,14-17,20-22H2,(H,40,45).
What are the key properties of N-[6-[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]indol-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide?
N-[6-[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]indol-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide has a molecular weight of 657.65 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]indol-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 42602842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).