About N-(3,4-dichlorophenyl)-N-[3-[4-[[4-(dimethylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide
N-(3,4-dichlorophenyl)-N-[3-[4-[[4-(dimethylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 5275764) has the molecular formula C31H42Cl2N4O4S
and a molecular weight of 637.67 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-N-[3-[4-[[4-(dimethylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide.
Molecular Properties
| Compound Name | N-(3,4-dichlorophenyl)-N-[3-[4-[[4-(dimethylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide |
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| PubChem CID | 5275764 |
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| Molecular Formula | C31H42Cl2N4O4S |
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| Molecular Weight | 637.67 g/mol |
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| Exact Mass | 636.23 |
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| IUPAC Name | N-(3,4-dichlorophenyl)-N-[3-[4-[[4-(dimethylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide |
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| SMILES | CN(C)C(=O)c1ccc(CC2CCN(CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)c3ccc(Cl)c(Cl)c3)CC2)cc1 |
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| InChI | InChI=1S/C31H42Cl2N4O4S/c1-34(2)30(38)25-7-5-23(6-8-25)21-24-11-17-35(18-12-24)15-4-16-37(27-9-10-28(32)29(33)22-27)31(39)26-13-19-36(20-14-26)42(3,40)41/h5-10,22,24,26H,4,11-21H2,1-3H3 |
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| InChIKey | SEVIDRCPHNOAJR-UHFFFAOYSA-N |
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| XLogP | 5.04 |
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| TPSA | 81.24 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 637.67 |
| LogP ≤ 5 | 5.04 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-(3,4-dichlorophenyl)-N-[3-[4-[[4-(dimethylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-N-[3-[4-[[4-(dimethylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide (CID 5275764) is N-(3,4-dichlorophenyl)-N-[3-[4-[[4-(dimethylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-N-[3-[4-[[4-(dimethylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-N-[3-[4-[[4-(dimethylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide is CN(C)C(=O)c1ccc(CC2CCN(CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)c3ccc(Cl)c(Cl)c3)CC2)cc1.
What is the InChIKey of N-(3,4-dichlorophenyl)-N-[3-[4-[[4-(dimethylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is SEVIDRCPHNOAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42Cl2N4O4S/c1-34(2)30(38)25-7-5-23(6-8-25)21-24-11-17-35(18-12-24)15-4-16-37(27-9-10-28(32)29(33)22-27)31(39)26-13-19-36(20-14-26)42(3,40)41/h5-10,22,24,26H,4,11-21H2,1-3H3.
What are the key properties of N-(3,4-dichlorophenyl)-N-[3-[4-[[4-(dimethylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide?
N-(3,4-dichlorophenyl)-N-[3-[4-[[4-(dimethylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 637.67 g/mol, XLogP of 5.04, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-N-[3-[4-[[4-(dimethylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 5275764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).