About 4-[(4-chlorobenzoyl)amino]-N-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]benzamide
4-[(4-chlorobenzoyl)amino]-N-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]benzamide (PubChem CID 44532958) has the molecular formula C39H48ClN5O2
and a molecular weight of 654.30 g/mol. Its IUPAC name is 4-[(4-chlorobenzoyl)amino]-N-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]benzamide.
Molecular Properties
| Compound Name | 4-[(4-chlorobenzoyl)amino]-N-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]benzamide |
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| PubChem CID | 44532958 |
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| Molecular Formula | C39H48ClN5O2 |
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| Molecular Weight | 654.30 g/mol |
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| Exact Mass | 653.35 |
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| IUPAC Name | 4-[(4-chlorobenzoyl)amino]-N-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]benzamide |
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| SMILES | CC(C)Cn1cc(C2CCN(CCN3CCC(CNC(=O)c4ccc(NC(=O)c5ccc(Cl)cc5)cc4)CC3)CC2)c2ccccc21 |
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| InChI | InChI=1S/C39H48ClN5O2/c1-28(2)26-45-27-36(35-5-3-4-6-37(35)45)30-17-21-44(22-18-30)24-23-43-19-15-29(16-20-43)25-41-38(46)31-9-13-34(14-10-31)42-39(47)32-7-11-33(40)12-8-32/h3-14,27-30H,15-26H2,1-2H3,(H,41,46)(H,42,47) |
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| InChIKey | FRTOQSVKWOYHMS-UHFFFAOYSA-N |
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| XLogP | 7.52 |
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| TPSA | 69.61 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 654.30 |
| LogP ≤ 5 | 7.52 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 4-[(4-chlorobenzoyl)amino]-N-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]benzamide?
The IUPAC name of 4-[(4-chlorobenzoyl)amino]-N-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]benzamide (CID 44532958) is 4-[(4-chlorobenzoyl)amino]-N-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 4-[(4-chlorobenzoyl)amino]-N-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 4-[(4-chlorobenzoyl)amino]-N-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]benzamide is CC(C)Cn1cc(C2CCN(CCN3CCC(CNC(=O)c4ccc(NC(=O)c5ccc(Cl)cc5)cc4)CC3)CC2)c2ccccc21.
What is the InChIKey of 4-[(4-chlorobenzoyl)amino]-N-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]benzamide?
The InChIKey is FRTOQSVKWOYHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48ClN5O2/c1-28(2)26-45-27-36(35-5-3-4-6-37(35)45)30-17-21-44(22-18-30)24-23-43-19-15-29(16-20-43)25-41-38(46)31-9-13-34(14-10-31)42-39(47)32-7-11-33(40)12-8-32/h3-14,27-30H,15-26H2,1-2H3,(H,41,46)(H,42,47).
What are the key properties of 4-[(4-chlorobenzoyl)amino]-N-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]benzamide?
4-[(4-chlorobenzoyl)amino]-N-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]benzamide has a molecular weight of 654.30 g/mol, XLogP of 7.52, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorobenzoyl)amino]-N-[[1-[2-[4-[1-(2-methylpropyl)indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 44532958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).