About 4-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]butanoic acid
4-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]butanoic acid (PubChem CID 58674674) has the molecular formula C26H23ClF3N3O5
and a molecular weight of 549.93 g/mol. Its IUPAC name is 4-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]butanoic acid.
Molecular Properties
| Compound Name | 4-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]butanoic acid |
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| PubChem CID | 58674674 |
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| Molecular Formula | C26H23ClF3N3O5 |
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| Molecular Weight | 549.93 g/mol |
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| Exact Mass | 549.13 |
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| IUPAC Name | 4-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]butanoic acid |
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| SMILES | O=C(O)CCCNC(=O)c1cc(Oc2cccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1 |
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| InChI | InChI=1S/C26H23ClF3N3O5/c27-21-8-7-17(14-20(21)26(28,29)30)33-23(34)9-6-16-3-1-4-18(13-16)38-19-10-12-31-22(15-19)25(37)32-11-2-5-24(35)36/h1,3-4,7-8,10,12-15H,2,5-6,9,11H2,(H,32,37)(H,33,34)(H,35,36) |
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| InChIKey | XBTLJFOHWSDPQI-UHFFFAOYSA-N |
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| XLogP | 5.71 |
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| TPSA | 117.62 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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 549.93 |
| LogP ≤ 5 | 5.71 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]butanoic acid (CID 58674674) is 4-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]butanoic acid is O=C(O)CCCNC(=O)c1cc(Oc2cccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1.
What is the InChIKey of 4-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]butanoic acid?
The InChIKey is XBTLJFOHWSDPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N3O5/c27-21-8-7-17(14-20(21)26(28,29)30)33-23(34)9-6-16-3-1-4-18(13-16)38-19-10-12-31-22(15-19)25(37)32-11-2-5-24(35)36/h1,3-4,7-8,10,12-15H,2,5-6,9,11H2,(H,32,37)(H,33,34)(H,35,36).
What are the key properties of 4-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]butanoic acid?
4-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]butanoic acid has a molecular weight of 549.93 g/mol, XLogP of 5.71, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 58674674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).