About 1-[(4-methylphenyl)methyl]-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-phenylurea
1-[(4-methylphenyl)methyl]-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-phenylurea (PubChem CID 59059109) has the molecular formula C32H34F3N5O
and a molecular weight of 561.65 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-phenylurea.
Molecular Properties
| Compound Name | 1-[(4-methylphenyl)methyl]-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-phenylurea |
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| PubChem CID | 59059109 |
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| Molecular Formula | C32H34F3N5O |
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| Molecular Weight | 561.65 g/mol |
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| Exact Mass | 561.27 |
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| IUPAC Name | 1-[(4-methylphenyl)methyl]-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-phenylurea |
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| SMILES | Cc1ccc(CN(C(=O)Nc2ccccc2)C2CCN(Cc3nc(-c4ccc(C(F)(F)F)cc4)[nH]c3C)CC2)cc1 |
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| InChI | InChI=1S/C32H34F3N5O/c1-22-8-10-24(11-9-22)20-40(31(41)37-27-6-4-3-5-7-27)28-16-18-39(19-17-28)21-29-23(2)36-30(38-29)25-12-14-26(15-13-25)32(33,34)35/h3-15,28H,16-21H2,1-2H3,(H,36,38)(H,37,41) |
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| InChIKey | RXUNTHCLGQLCMC-UHFFFAOYSA-N |
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| XLogP | 7.41 |
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| TPSA | 64.26 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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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 | 561.65 |
| LogP ≤ 5 | 7.41 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 1-[(4-methylphenyl)methyl]-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-phenylurea?
The IUPAC name of 1-[(4-methylphenyl)methyl]-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-phenylurea (CID 59059109) is 1-[(4-methylphenyl)methyl]-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-phenylurea.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-phenylurea?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-phenylurea is Cc1ccc(CN(C(=O)Nc2ccccc2)C2CCN(Cc3nc(-c4ccc(C(F)(F)F)cc4)[nH]c3C)CC2)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-phenylurea?
The InChIKey is RXUNTHCLGQLCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N5O/c1-22-8-10-24(11-9-22)20-40(31(41)37-27-6-4-3-5-7-27)28-16-18-39(19-17-28)21-29-23(2)36-30(38-29)25-12-14-26(15-13-25)32(33,34)35/h3-15,28H,16-21H2,1-2H3,(H,36,38)(H,37,41).
What are the key properties of 1-[(4-methylphenyl)methyl]-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-phenylurea?
1-[(4-methylphenyl)methyl]-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-phenylurea has a molecular weight of 561.65 g/mol, XLogP of 7.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-1-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-phenylurea is sourced from PubChem (CID 59059109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).