About [4-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
[4-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone (PubChem CID 42481971) has the molecular formula C27H26F3N5O2
and a molecular weight of 509.53 g/mol. Its IUPAC name is [4-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone.
Molecular Properties
| Compound Name | [4-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone |
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| PubChem CID | 42481971 |
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| Molecular Formula | C27H26F3N5O2 |
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| Molecular Weight | 509.53 g/mol |
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| Exact Mass | 509.20 |
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| IUPAC Name | [4-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone |
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| SMILES | O=C(c1cc(-c2ccccc2)n[nH]1)N1CCC(n2c([C@H]3CCCO3)nc3cc(C(F)(F)F)ccc32)CC1 |
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| InChI | InChI=1S/C27H26F3N5O2/c28-27(29,30)18-8-9-23-21(15-18)31-25(24-7-4-14-37-24)35(23)19-10-12-34(13-11-19)26(36)22-16-20(32-33-22)17-5-2-1-3-6-17/h1-3,5-6,8-9,15-16,19,24H,4,7,10-14H2,(H,32,33)/t24-/m1/s1 |
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| InChIKey | KQJBQKDKXWQUJL-XMMPIXPASA-N |
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| XLogP | 5.77 |
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| TPSA | 76.04 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 509.53 |
| LogP ≤ 5 | 5.77 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [4-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone?
The IUPAC name of [4-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone (CID 42481971) is [4-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [4-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone?
The canonical SMILES for [4-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone is O=C(c1cc(-c2ccccc2)n[nH]1)N1CCC(n2c([C@H]3CCCO3)nc3cc(C(F)(F)F)ccc32)CC1.
What is the InChIKey of [4-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone?
The InChIKey is KQJBQKDKXWQUJL-XMMPIXPASA-N. The full InChI is InChI=1S/C27H26F3N5O2/c28-27(29,30)18-8-9-23-21(15-18)31-25(24-7-4-14-37-24)35(23)19-10-12-34(13-11-19)26(36)22-16-20(32-33-22)17-5-2-1-3-6-17/h1-3,5-6,8-9,15-16,19,24H,4,7,10-14H2,(H,32,33)/t24-/m1/s1.
What are the key properties of [4-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone?
[4-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone has a molecular weight of 509.53 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 42481971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).