About 5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(methoxymethyl)piperazin-1-yl]-N-methylpyridine-3-carboxamide
5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(methoxymethyl)piperazin-1-yl]-N-methylpyridine-3-carboxamide (PubChem CID 53321186) has the molecular formula C25H33Cl2N5O2
and a molecular weight of 506.48 g/mol. Its IUPAC name is 5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(methoxymethyl)piperazin-1-yl]-N-methylpyridine-3-carboxamide.
Molecular Properties
| Compound Name | 5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(methoxymethyl)piperazin-1-yl]-N-methylpyridine-3-carboxamide |
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| PubChem CID | 53321186 |
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| Molecular Formula | C25H33Cl2N5O2 |
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| Molecular Weight | 506.48 g/mol |
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| Exact Mass | 505.20 |
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| IUPAC Name | 5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(methoxymethyl)piperazin-1-yl]-N-methylpyridine-3-carboxamide |
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| SMILES | CNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)C(COC)C2)c(Cl)c1 |
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| InChI | InChI=1S/C25H33Cl2N5O2/c1-28-25(33)19-13-23(27)24(29-14-19)31-11-12-32(22(16-31)17-34-2)21-7-9-30(10-8-21)15-18-3-5-20(26)6-4-18/h3-6,13-14,21-22H,7-12,15-17H2,1-2H3,(H,28,33) |
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| InChIKey | QQLBKYNSZMSSMU-UHFFFAOYSA-N |
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| XLogP | 3.55 |
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| TPSA | 60.94 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 506.48 |
| LogP ≤ 5 | 3.55 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(methoxymethyl)piperazin-1-yl]-N-methylpyridine-3-carboxamide?
The IUPAC name of 5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(methoxymethyl)piperazin-1-yl]-N-methylpyridine-3-carboxamide (CID 53321186) is 5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(methoxymethyl)piperazin-1-yl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(methoxymethyl)piperazin-1-yl]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(methoxymethyl)piperazin-1-yl]-N-methylpyridine-3-carboxamide is CNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)C(COC)C2)c(Cl)c1.
What is the InChIKey of 5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(methoxymethyl)piperazin-1-yl]-N-methylpyridine-3-carboxamide?
The InChIKey is QQLBKYNSZMSSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33Cl2N5O2/c1-28-25(33)19-13-23(27)24(29-14-19)31-11-12-32(22(16-31)17-34-2)21-7-9-30(10-8-21)15-18-3-5-20(26)6-4-18/h3-6,13-14,21-22H,7-12,15-17H2,1-2H3,(H,28,33).
What are the key properties of 5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(methoxymethyl)piperazin-1-yl]-N-methylpyridine-3-carboxamide?
5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(methoxymethyl)piperazin-1-yl]-N-methylpyridine-3-carboxamide has a molecular weight of 506.48 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(methoxymethyl)piperazin-1-yl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 53321186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).