About 3-(4-fluorophenyl)-1-[1-[[1-[4-(methanesulfonamido)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]piperidin-4-yl]-1-phenylurea
3-(4-fluorophenyl)-1-[1-[[1-[4-(methanesulfonamido)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]piperidin-4-yl]-1-phenylurea (PubChem CID 11577908) has the molecular formula C31H35FN6O3S
and a molecular weight of 590.73 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[1-[[1-[4-(methanesulfonamido)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]piperidin-4-yl]-1-phenylurea.
Molecular Properties
| Compound Name | 3-(4-fluorophenyl)-1-[1-[[1-[4-(methanesulfonamido)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]piperidin-4-yl]-1-phenylurea |
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| PubChem CID | 11577908 |
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| Molecular Formula | C31H35FN6O3S |
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| Molecular Weight | 590.73 g/mol |
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| Exact Mass | 590.25 |
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| IUPAC Name | 3-(4-fluorophenyl)-1-[1-[[1-[4-(methanesulfonamido)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]piperidin-4-yl]-1-phenylurea |
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| SMILES | Cc1nn(-c2ccc(NS(C)(=O)=O)cc2)c(C)c1CN1CCC(N(C(=O)Nc2ccc(F)cc2)c2ccccc2)CC1 |
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| InChI | InChI=1S/C31H35FN6O3S/c1-22-30(23(2)38(34-22)29-15-13-26(14-16-29)35-42(3,40)41)21-36-19-17-28(18-20-36)37(27-7-5-4-6-8-27)31(39)33-25-11-9-24(32)10-12-25/h4-16,28,35H,17-21H2,1-3H3,(H,33,39) |
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| InChIKey | FFNOATRVLZGEIW-UHFFFAOYSA-N |
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| XLogP | 5.70 |
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| TPSA | 99.57 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 590.73 |
| LogP ≤ 5 | 5.70 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 3-(4-fluorophenyl)-1-[1-[[1-[4-(methanesulfonamido)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]piperidin-4-yl]-1-phenylurea?
The IUPAC name of 3-(4-fluorophenyl)-1-[1-[[1-[4-(methanesulfonamido)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]piperidin-4-yl]-1-phenylurea (CID 11577908) is 3-(4-fluorophenyl)-1-[1-[[1-[4-(methanesulfonamido)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]piperidin-4-yl]-1-phenylurea.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[1-[[1-[4-(methanesulfonamido)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]piperidin-4-yl]-1-phenylurea?
The canonical SMILES for 3-(4-fluorophenyl)-1-[1-[[1-[4-(methanesulfonamido)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]piperidin-4-yl]-1-phenylurea is Cc1nn(-c2ccc(NS(C)(=O)=O)cc2)c(C)c1CN1CCC(N(C(=O)Nc2ccc(F)cc2)c2ccccc2)CC1.
What is the InChIKey of 3-(4-fluorophenyl)-1-[1-[[1-[4-(methanesulfonamido)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]piperidin-4-yl]-1-phenylurea?
The InChIKey is FFNOATRVLZGEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O3S/c1-22-30(23(2)38(34-22)29-15-13-26(14-16-29)35-42(3,40)41)21-36-19-17-28(18-20-36)37(27-7-5-4-6-8-27)31(39)33-25-11-9-24(32)10-12-25/h4-16,28,35H,17-21H2,1-3H3,(H,33,39).
What are the key properties of 3-(4-fluorophenyl)-1-[1-[[1-[4-(methanesulfonamido)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]piperidin-4-yl]-1-phenylurea?
3-(4-fluorophenyl)-1-[1-[[1-[4-(methanesulfonamido)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]piperidin-4-yl]-1-phenylurea has a molecular weight of 590.73 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[1-[[1-[4-(methanesulfonamido)phenyl]-3,5-dimethylpyrazol-4-yl]methyl]piperidin-4-yl]-1-phenylurea is sourced from PubChem (CID 11577908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).