About 1-[2-[[2-[(4-cyanophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
1-[2-[[2-[(4-cyanophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 11642554) has the molecular formula C30H24F3N5O3
and a molecular weight of 559.55 g/mol. Its IUPAC name is 1-[2-[[2-[(4-cyanophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.
Molecular Properties
| Compound Name | 1-[2-[[2-[(4-cyanophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea |
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| PubChem CID | 11642554 |
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| Molecular Formula | C30H24F3N5O3 |
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| Molecular Weight | 559.55 g/mol |
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| Exact Mass | 559.18 |
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| IUPAC Name | 1-[2-[[2-[(4-cyanophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea |
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| SMILES | N#Cc1ccc(CN2CCc3c(cccc3Oc3ncccc3NC(=O)Nc3ccc(OC(F)(F)F)cc3)C2)cc1 |
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| InChI | InChI=1S/C30H24F3N5O3/c31-30(32,33)41-24-12-10-23(11-13-24)36-29(39)37-26-4-2-15-35-28(26)40-27-5-1-3-22-19-38(16-14-25(22)27)18-21-8-6-20(17-34)7-9-21/h1-13,15H,14,16,18-19H2,(H2,36,37,39) |
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| InChIKey | LLICOGJYWNSZJH-UHFFFAOYSA-N |
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| XLogP | 6.85 |
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| TPSA | 99.51 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 559.55 |
| LogP ≤ 5 | 6.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[[2-[(4-cyanophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-[[2-[(4-cyanophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 11642554) is 1-[2-[[2-[(4-cyanophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-[[2-[(4-cyanophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-[[2-[(4-cyanophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is N#Cc1ccc(CN2CCc3c(cccc3Oc3ncccc3NC(=O)Nc3ccc(OC(F)(F)F)cc3)C2)cc1.
What is the InChIKey of 1-[2-[[2-[(4-cyanophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is LLICOGJYWNSZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N5O3/c31-30(32,33)41-24-12-10-23(11-13-24)36-29(39)37-26-4-2-15-35-28(26)40-27-5-1-3-22-19-38(16-14-25(22)27)18-21-8-6-20(17-34)7-9-21/h1-13,15H,14,16,18-19H2,(H2,36,37,39).
What are the key properties of 1-[2-[[2-[(4-cyanophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-[[2-[(4-cyanophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 559.55 g/mol, XLogP of 6.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(4-cyanophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 11642554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).