About 2-[4-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine
2-[4-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine (PubChem CID 58383331) has the molecular formula C35H32ClF6NO
and a molecular weight of 632.09 g/mol. Its IUPAC name is 2-[4-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine.
Molecular Properties
| Compound Name | 2-[4-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine |
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| PubChem CID | 58383331 |
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| Molecular Formula | C35H32ClF6NO |
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| Molecular Weight | 632.09 g/mol |
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| Exact Mass | 631.21 |
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| IUPAC Name | 2-[4-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine |
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| SMILES | CCCCCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(Cl)c(F)c5)c(F)c4)c(F)c3)nc2)CC1 |
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| InChI | InChI=1S/C35H32ClF6NO/c1-2-3-4-5-21-6-8-22(9-7-21)24-11-15-33(43-20-24)23-10-13-27(29(37)16-23)25-17-31(39)34(32(40)18-25)35(41,42)44-26-12-14-28(36)30(38)19-26/h10-22H,2-9H2,1H3 |
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| InChIKey | CQHRTBWWNPBPSN-UHFFFAOYSA-N |
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| XLogP | 11.61 |
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| TPSA | 22.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 632.09 |
| LogP ≤ 5 | 11.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine?
The IUPAC name of 2-[4-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine (CID 58383331) is 2-[4-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine.
What is the SMILES notation for 2-[4-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine?
The canonical SMILES for 2-[4-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine is CCCCCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(Cl)c(F)c5)c(F)c4)c(F)c3)nc2)CC1.
What is the InChIKey of 2-[4-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine?
The InChIKey is CQHRTBWWNPBPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClF6NO/c1-2-3-4-5-21-6-8-22(9-7-21)24-11-15-33(43-20-24)23-10-13-27(29(37)16-23)25-17-31(39)34(32(40)18-25)35(41,42)44-26-12-14-28(36)30(38)19-26/h10-22H,2-9H2,1H3.
What are the key properties of 2-[4-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine?
2-[4-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine has a molecular weight of 632.09 g/mol, XLogP of 11.61, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine is sourced from PubChem (CID 58383331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).