About 2-(4-acetylpiperazin-1-yl)-5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid
2-(4-acetylpiperazin-1-yl)-5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid (PubChem CID 58502231) has the molecular formula C27H29F2N7O5
and a molecular weight of 569.57 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid.
Molecular Properties
| Compound Name | 2-(4-acetylpiperazin-1-yl)-5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid |
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| PubChem CID | 58502231 |
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| Molecular Formula | C27H29F2N7O5 |
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| Molecular Weight | 569.57 g/mol |
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| Exact Mass | 569.22 |
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| IUPAC Name | 2-(4-acetylpiperazin-1-yl)-5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid |
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| SMILES | CC(=O)N1CCN(c2ccc(N(C(=O)n3nnn(-c4c(F)cccc4F)c3=O)C3CCCCC3)cc2C(=O)O)CC1 |
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| InChI | InChI=1S/C27H29F2N7O5/c1-17(37)32-12-14-33(15-13-32)23-11-10-19(16-20(23)25(38)39)34(18-6-3-2-4-7-18)26(40)36-27(41)35(30-31-36)24-21(28)8-5-9-22(24)29/h5,8-11,16,18H,2-4,6-7,12-15H2,1H3,(H,38,39) |
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| InChIKey | UYTMFCXRCUFPCJ-UHFFFAOYSA-N |
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| XLogP | 2.88 |
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| TPSA | 133.87 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 569.57 |
| LogP ≤ 5 | 2.88 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'amidotetrazole', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid (CID 58502231) is 2-(4-acetylpiperazin-1-yl)-5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid is CC(=O)N1CCN(c2ccc(N(C(=O)n3nnn(-c4c(F)cccc4F)c3=O)C3CCCCC3)cc2C(=O)O)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid?
The InChIKey is UYTMFCXRCUFPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7O5/c1-17(37)32-12-14-33(15-13-32)23-11-10-19(16-20(23)25(38)39)34(18-6-3-2-4-7-18)26(40)36-27(41)35(30-31-36)24-21(28)8-5-9-22(24)29/h5,8-11,16,18H,2-4,6-7,12-15H2,1H3,(H,38,39).
What are the key properties of 2-(4-acetylpiperazin-1-yl)-5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid?
2-(4-acetylpiperazin-1-yl)-5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid has a molecular weight of 569.57 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 58502231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).