About [2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanone
[2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanone (PubChem CID 44523886) has the molecular formula C31H31F3N4O2
and a molecular weight of 548.61 g/mol. Its IUPAC name is [2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanone.
Molecular Properties
| Compound Name | [2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanone |
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| PubChem CID | 44523886 |
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| Molecular Formula | C31H31F3N4O2 |
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| Molecular Weight | 548.61 g/mol |
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| Exact Mass | 548.24 |
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| IUPAC Name | [2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanone |
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| SMILES | O=C(c1cccc(-c2cccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c2)c1)N1CCCCC1CN1CCC(O)C1 |
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| InChI | InChI=1S/C31H31F3N4O2/c32-31(33,34)24-10-11-27-28(17-24)36-29(35-27)22-7-3-5-20(15-22)21-6-4-8-23(16-21)30(40)38-13-2-1-9-25(38)18-37-14-12-26(39)19-37/h3-8,10-11,15-17,25-26,39H,1-2,9,12-14,18-19H2,(H,35,36) |
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| InChIKey | ZSYUYCGOXXOFOB-UHFFFAOYSA-N |
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| XLogP | 5.98 |
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| TPSA | 72.46 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 548.61 |
| LogP ≤ 5 | 5.98 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of [2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanone?
The IUPAC name of [2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanone (CID 44523886) is [2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanone.
What is the SMILES notation for [2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanone?
The canonical SMILES for [2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanone is O=C(c1cccc(-c2cccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c2)c1)N1CCCCC1CN1CCC(O)C1.
What is the InChIKey of [2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanone?
The InChIKey is ZSYUYCGOXXOFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O2/c32-31(33,34)24-10-11-27-28(17-24)36-29(35-27)22-7-3-5-20(15-22)21-6-4-8-23(16-21)30(40)38-13-2-1-9-25(38)18-37-14-12-26(39)19-37/h3-8,10-11,15-17,25-26,39H,1-2,9,12-14,18-19H2,(H,35,36).
What are the key properties of [2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanone?
[2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanone has a molecular weight of 548.61 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanone is sourced from PubChem (CID 44523886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).