About 1,3-difluoro-1-[5-[4-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
1,3-difluoro-1-[5-[4-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 130176759) has the molecular formula C27H29F2N7O2
and a molecular weight of 521.57 g/mol. Its IUPAC name is 1,3-difluoro-1-[5-[4-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol.
Molecular Properties
| Compound Name | 1,3-difluoro-1-[5-[4-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol |
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| PubChem CID | 130176759 |
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| Molecular Formula | C27H29F2N7O2 |
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| Molecular Weight | 521.57 g/mol |
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| Exact Mass | 521.24 |
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| IUPAC Name | 1,3-difluoro-1-[5-[4-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol |
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| SMILES | CC(O)c1ccc(N2CCN(c3ccc(-c4ccc(C(F)C(O)C(F)n5cnnn5)nc4)cc3)CC2)cc1 |
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| InChI | InChI=1S/C27H29F2N7O2/c1-18(37)19-2-7-22(8-3-19)34-12-14-35(15-13-34)23-9-4-20(5-10-23)21-6-11-24(30-16-21)25(28)26(38)27(29)36-17-31-32-33-36/h2-11,16-18,25-27,37-38H,12-15H2,1H3 |
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| InChIKey | QGNWZWUUVXTVEI-UHFFFAOYSA-N |
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| XLogP | 3.65 |
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| TPSA | 103.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.57 |
| LogP ≤ 5 | 3.65 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1,3-difluoro-1-[5-[4-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?
The IUPAC name of 1,3-difluoro-1-[5-[4-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol (CID 130176759) is 1,3-difluoro-1-[5-[4-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1,3-difluoro-1-[5-[4-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?
The canonical SMILES for 1,3-difluoro-1-[5-[4-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol is CC(O)c1ccc(N2CCN(c3ccc(-c4ccc(C(F)C(O)C(F)n5cnnn5)nc4)cc3)CC2)cc1.
What is the InChIKey of 1,3-difluoro-1-[5-[4-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?
The InChIKey is QGNWZWUUVXTVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7O2/c1-18(37)19-2-7-22(8-3-19)34-12-14-35(15-13-34)23-9-4-20(5-10-23)21-6-11-24(30-16-21)25(28)26(38)27(29)36-17-31-32-33-36/h2-11,16-18,25-27,37-38H,12-15H2,1H3.
What are the key properties of 1,3-difluoro-1-[5-[4-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?
1,3-difluoro-1-[5-[4-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 521.57 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-1-[5-[4-[4-[4-(1-hydroxyethyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 130176759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).