About 1-[4-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]phenyl]cyclopropane-1-carboxylic acid
1-[4-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 89484778) has the molecular formula C34H39FN2O6
and a molecular weight of 590.69 g/mol. Its IUPAC name is 1-[4-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]phenyl]cyclopropane-1-carboxylic acid.
Molecular Properties
| Compound Name | 1-[4-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]phenyl]cyclopropane-1-carboxylic acid |
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| PubChem CID | 89484778 |
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| Molecular Formula | C34H39FN2O6 |
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| Molecular Weight | 590.69 g/mol |
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| Exact Mass | 590.28 |
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| IUPAC Name | 1-[4-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]phenyl]cyclopropane-1-carboxylic acid |
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| SMILES | CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C4(C(=O)O)CC4)cc3)c2)CC1 |
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| InChI | InChI=1S/C34H39FN2O6/c1-3-23(4-2)22-33(41)15-17-37(18-16-33)32(40)36-26-19-29(21-30(20-26)43-28-11-7-25(35)8-12-28)42-27-9-5-24(6-10-27)34(13-14-34)31(38)39/h5-12,19-21,23,41H,3-4,13-18,22H2,1-2H3,(H,36,40)(H,38,39) |
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| InChIKey | UZPSRIVFHKJDOL-UHFFFAOYSA-N |
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| XLogP | 7.71 |
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| TPSA | 108.33 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 590.69 |
| LogP ≤ 5 | 7.71 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]phenyl]cyclopropane-1-carboxylic acid (CID 89484778) is 1-[4-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]phenyl]cyclopropane-1-carboxylic acid is CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C4(C(=O)O)CC4)cc3)c2)CC1.
What is the InChIKey of 1-[4-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is UZPSRIVFHKJDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN2O6/c1-3-23(4-2)22-33(41)15-17-37(18-16-33)32(40)36-26-19-29(21-30(20-26)43-28-11-7-25(35)8-12-28)42-27-9-5-24(6-10-27)34(13-14-34)31(38)39/h5-12,19-21,23,41H,3-4,13-18,22H2,1-2H3,(H,36,40)(H,38,39).
What are the key properties of 1-[4-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 590.69 g/mol, XLogP of 7.71, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(4-fluorophenoxy)phenoxy]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 89484778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).