About 2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 59569065) has the molecular formula C26H27F4N5O4
and a molecular weight of 549.53 g/mol. Its IUPAC name is 2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
Molecular Properties
| Compound Name | 2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid |
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| PubChem CID | 59569065 |
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| Molecular Formula | C26H27F4N5O4 |
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| Molecular Weight | 549.53 g/mol |
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| Exact Mass | 549.20 |
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| IUPAC Name | 2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid |
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| SMILES | CC(C)N(C(=O)C1CCCCC1)c1cc(F)c(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)O |
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| InChI | InChI=1S/C26H27F4N5O4/c1-15(2)35(24(36)17-6-4-3-5-7-17)21-12-20(27)22(11-18(21)25(37)38)39-23-19(26(28,29)30)10-16(13-31-23)14-34-32-8-9-33-34/h8-13,15,17H,3-7,14H2,1-2H3,(H,37,38) |
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| InChIKey | VOGLOYVFRPXDJY-UHFFFAOYSA-N |
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| XLogP | 5.69 |
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| TPSA | 110.44 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 549.53 |
| LogP ≤ 5 | 5.69 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 59569065) is 2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is CC(C)N(C(=O)C1CCCCC1)c1cc(F)c(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is VOGLOYVFRPXDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N5O4/c1-15(2)35(24(36)17-6-4-3-5-7-17)21-12-20(27)22(11-18(21)25(37)38)39-23-19(26(28,29)30)10-16(13-31-23)14-34-32-8-9-33-34/h8-13,15,17H,3-7,14H2,1-2H3,(H,37,38).
What are the key properties of 2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 549.53 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexanecarbonyl(propan-2-yl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 59569065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).