About N-[5-(2-chloro-4-fluorophenyl)-4-[4-(3-methylsulfanylpropoxy)phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide
N-[5-(2-chloro-4-fluorophenyl)-4-[4-(3-methylsulfanylpropoxy)phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide (PubChem CID 67184316) has the molecular formula C33H32ClFN2O3S2
and a molecular weight of 623.22 g/mol. Its IUPAC name is N-[5-(2-chloro-4-fluorophenyl)-4-[4-(3-methylsulfanylpropoxy)phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide.
Molecular Properties
| Compound Name | N-[5-(2-chloro-4-fluorophenyl)-4-[4-(3-methylsulfanylpropoxy)phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide |
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| PubChem CID | 67184316 |
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| Molecular Formula | C33H32ClFN2O3S2 |
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| Molecular Weight | 623.22 g/mol |
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| Exact Mass | 622.15 |
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| IUPAC Name | N-[5-(2-chloro-4-fluorophenyl)-4-[4-(3-methylsulfanylpropoxy)phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide |
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| SMILES | CSCCCOc1ccc(-c2cc(C(=O)NC(=O)C3(c4ccccc4)CCNCC3)sc2-c2ccc(F)cc2Cl)cc1 |
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| InChI | InChI=1S/C33H32ClFN2O3S2/c1-41-19-5-18-40-25-11-8-22(9-12-25)27-21-29(42-30(27)26-13-10-24(35)20-28(26)34)31(38)37-32(39)33(14-16-36-17-15-33)23-6-3-2-4-7-23/h2-4,6-13,20-21,36H,5,14-19H2,1H3,(H,37,38,39) |
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| InChIKey | HXYFWENZOKCSFJ-UHFFFAOYSA-N |
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| XLogP | 7.58 |
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| TPSA | 67.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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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 | 623.22 |
| LogP ≤ 5 | 7.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[5-(2-chloro-4-fluorophenyl)-4-[4-(3-methylsulfanylpropoxy)phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide?
The IUPAC name of N-[5-(2-chloro-4-fluorophenyl)-4-[4-(3-methylsulfanylpropoxy)phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide (CID 67184316) is N-[5-(2-chloro-4-fluorophenyl)-4-[4-(3-methylsulfanylpropoxy)phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide.
What is the SMILES notation for N-[5-(2-chloro-4-fluorophenyl)-4-[4-(3-methylsulfanylpropoxy)phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide?
The canonical SMILES for N-[5-(2-chloro-4-fluorophenyl)-4-[4-(3-methylsulfanylpropoxy)phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide is CSCCCOc1ccc(-c2cc(C(=O)NC(=O)C3(c4ccccc4)CCNCC3)sc2-c2ccc(F)cc2Cl)cc1.
What is the InChIKey of N-[5-(2-chloro-4-fluorophenyl)-4-[4-(3-methylsulfanylpropoxy)phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide?
The InChIKey is HXYFWENZOKCSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClFN2O3S2/c1-41-19-5-18-40-25-11-8-22(9-12-25)27-21-29(42-30(27)26-13-10-24(35)20-28(26)34)31(38)37-32(39)33(14-16-36-17-15-33)23-6-3-2-4-7-23/h2-4,6-13,20-21,36H,5,14-19H2,1H3,(H,37,38,39).
What are the key properties of N-[5-(2-chloro-4-fluorophenyl)-4-[4-(3-methylsulfanylpropoxy)phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide?
N-[5-(2-chloro-4-fluorophenyl)-4-[4-(3-methylsulfanylpropoxy)phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide has a molecular weight of 623.22 g/mol, XLogP of 7.58, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-chloro-4-fluorophenyl)-4-[4-(3-methylsulfanylpropoxy)phenyl]thiophene-2-carbonyl]-4-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 67184316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).