About 1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 56966202) has the molecular formula C23H13Cl2F6N5O2
and a molecular weight of 576.28 g/mol. Its IUPAC name is 1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
Molecular Properties
| Compound Name | 1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea |
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| PubChem CID | 56966202 |
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| Molecular Formula | C23H13Cl2F6N5O2 |
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| Molecular Weight | 576.28 g/mol |
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| Exact Mass | 575.04 |
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| IUPAC Name | 1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea |
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| SMILES | O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Oc2ccnc(-c3ncc(C(F)(F)F)[nH]3)c2)cc1Cl |
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| InChI | InChI=1S/C23H13Cl2F6N5O2/c24-15-3-1-11(7-14(15)22(26,27)28)34-21(37)35-17-4-2-12(8-16(17)25)38-13-5-6-32-18(9-13)20-33-10-19(36-20)23(29,30)31/h1-10H,(H,33,36)(H2,34,35,37) |
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| InChIKey | YPCRUJMGDCLYRX-UHFFFAOYSA-N |
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| XLogP | 8.25 |
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| TPSA | 91.93 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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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 | 576.28 |
| LogP ≤ 5 | 8.25 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 56966202) is 1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Oc2ccnc(-c3ncc(C(F)(F)F)[nH]3)c2)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is YPCRUJMGDCLYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl2F6N5O2/c24-15-3-1-11(7-14(15)22(26,27)28)34-21(37)35-17-4-2-12(8-16(17)25)38-13-5-6-32-18(9-13)20-33-10-19(36-20)23(29,30)31/h1-10H,(H,33,36)(H2,34,35,37).
What are the key properties of 1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 576.28 g/mol, XLogP of 8.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 56966202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).