About [1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol
[1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol (PubChem CID 22468522) has the molecular formula C28H29Cl2FN2O2
and a molecular weight of 515.46 g/mol. Its IUPAC name is [1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol.
Molecular Properties
| Compound Name | [1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol |
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| PubChem CID | 22468522 |
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| Molecular Formula | C28H29Cl2FN2O2 |
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| Molecular Weight | 515.46 g/mol |
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| Exact Mass | 514.16 |
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| IUPAC Name | [1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol |
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| SMILES | COc1ccc2ncc(Cl)c(CCCC3(CO)CCN(CC#Cc4ccc(F)c(Cl)c4)CC3)c2c1 |
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| InChI | InChI=1S/C28H29Cl2FN2O2/c1-35-21-7-9-27-23(17-21)22(25(30)18-32-27)5-2-10-28(19-34)11-14-33(15-12-28)13-3-4-20-6-8-26(31)24(29)16-20/h6-9,16-18,34H,2,5,10-15,19H2,1H3 |
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| InChIKey | VTUNGKVEFYWVJD-UHFFFAOYSA-N |
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| XLogP | 6.14 |
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| TPSA | 45.59 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 515.46 |
| LogP ≤ 5 | 6.14 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol (CID 22468522) is [1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol is COc1ccc2ncc(Cl)c(CCCC3(CO)CCN(CC#Cc4ccc(F)c(Cl)c4)CC3)c2c1.
What is the InChIKey of [1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol?
The InChIKey is VTUNGKVEFYWVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2FN2O2/c1-35-21-7-9-27-23(17-21)22(25(30)18-32-27)5-2-10-28(19-34)11-14-33(15-12-28)13-3-4-20-6-8-26(31)24(29)16-20/h6-9,16-18,34H,2,5,10-15,19H2,1H3.
What are the key properties of [1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol?
[1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol has a molecular weight of 515.46 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(3-chloro-4-fluorophenyl)prop-2-ynyl]-4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]piperidin-4-yl]methanol is sourced from PubChem (CID 22468522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).