About 1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazole-3-carbonyl]piperidin-4-yl]-3-methylbenzimidazol-2-one
1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazole-3-carbonyl]piperidin-4-yl]-3-methylbenzimidazol-2-one (PubChem CID 118215065) has the molecular formula C29H24F4N6O2
and a molecular weight of 564.54 g/mol. Its IUPAC name is 1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazole-3-carbonyl]piperidin-4-yl]-3-methylbenzimidazol-2-one.
Molecular Properties
| Compound Name | 1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazole-3-carbonyl]piperidin-4-yl]-3-methylbenzimidazol-2-one |
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| PubChem CID | 118215065 |
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| Molecular Formula | C29H24F4N6O2 |
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| Molecular Weight | 564.54 g/mol |
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| Exact Mass | 564.19 |
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| IUPAC Name | 1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazole-3-carbonyl]piperidin-4-yl]-3-methylbenzimidazol-2-one |
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| SMILES | Cn1c(=O)n(C2CCN(C(=O)c3cc(-c4ccncc4)n(-c4ccc(C(F)(F)F)c(F)c4)n3)CC2)c2ccccc21 |
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| InChI | InChI=1S/C29H24F4N6O2/c1-36-24-4-2-3-5-25(24)38(28(36)41)19-10-14-37(15-11-19)27(40)23-17-26(18-8-12-34-13-9-18)39(35-23)20-6-7-21(22(30)16-20)29(31,32)33/h2-9,12-13,16-17,19H,10-11,14-15H2,1H3 |
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| InChIKey | KVXRGYMUSBVBQE-UHFFFAOYSA-N |
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| XLogP | 5.22 |
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| TPSA | 77.95 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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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 | 564.54 |
| LogP ≤ 5 | 5.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazole-3-carbonyl]piperidin-4-yl]-3-methylbenzimidazol-2-one?
The IUPAC name of 1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazole-3-carbonyl]piperidin-4-yl]-3-methylbenzimidazol-2-one (CID 118215065) is 1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazole-3-carbonyl]piperidin-4-yl]-3-methylbenzimidazol-2-one.
What is the SMILES notation for 1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazole-3-carbonyl]piperidin-4-yl]-3-methylbenzimidazol-2-one?
The canonical SMILES for 1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazole-3-carbonyl]piperidin-4-yl]-3-methylbenzimidazol-2-one is Cn1c(=O)n(C2CCN(C(=O)c3cc(-c4ccncc4)n(-c4ccc(C(F)(F)F)c(F)c4)n3)CC2)c2ccccc21.
What is the InChIKey of 1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazole-3-carbonyl]piperidin-4-yl]-3-methylbenzimidazol-2-one?
The InChIKey is KVXRGYMUSBVBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N6O2/c1-36-24-4-2-3-5-25(24)38(28(36)41)19-10-14-37(15-11-19)27(40)23-17-26(18-8-12-34-13-9-18)39(35-23)20-6-7-21(22(30)16-20)29(31,32)33/h2-9,12-13,16-17,19H,10-11,14-15H2,1H3.
What are the key properties of 1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazole-3-carbonyl]piperidin-4-yl]-3-methylbenzimidazol-2-one?
1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazole-3-carbonyl]piperidin-4-yl]-3-methylbenzimidazol-2-one has a molecular weight of 564.54 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazole-3-carbonyl]piperidin-4-yl]-3-methylbenzimidazol-2-one is sourced from PubChem (CID 118215065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).