About [5-chloro-6-[(3R)-4-[4-(dibenzylamino)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol
[5-chloro-6-[(3R)-4-[4-(dibenzylamino)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol (PubChem CID 11549037) has the molecular formula C33H32ClF3N6O
and a molecular weight of 621.11 g/mol. Its IUPAC name is [5-chloro-6-[(3R)-4-[4-(dibenzylamino)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol.
Molecular Properties
| Compound Name | [5-chloro-6-[(3R)-4-[4-(dibenzylamino)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol |
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| PubChem CID | 11549037 |
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| Molecular Formula | C33H32ClF3N6O |
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| Molecular Weight | 621.11 g/mol |
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| Exact Mass | 620.23 |
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| IUPAC Name | [5-chloro-6-[(3R)-4-[4-(dibenzylamino)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol |
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| SMILES | C[C@@H]1CN(c2ncc(CO)cc2Cl)CCN1c1nc2c(N(Cc3ccccc3)Cc3ccccc3)cc(C(F)(F)F)cc2[nH]1 |
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| InChI | InChI=1S/C33H32ClF3N6O/c1-22-18-41(31-27(34)14-25(21-44)17-38-31)12-13-43(22)32-39-28-15-26(33(35,36)37)16-29(30(28)40-32)42(19-23-8-4-2-5-9-23)20-24-10-6-3-7-11-24/h2-11,14-17,22,44H,12-13,18-21H2,1H3,(H,39,40)/t22-/m1/s1 |
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| InChIKey | AUFLGFDRZBYTIH-JOCHJYFZSA-N |
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| XLogP | 7.04 |
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| TPSA | 71.52 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 | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 621.11 |
| LogP ≤ 5 | 7.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [5-chloro-6-[(3R)-4-[4-(dibenzylamino)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol?
The IUPAC name of [5-chloro-6-[(3R)-4-[4-(dibenzylamino)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol (CID 11549037) is [5-chloro-6-[(3R)-4-[4-(dibenzylamino)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol.
What is the SMILES notation for [5-chloro-6-[(3R)-4-[4-(dibenzylamino)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol?
The canonical SMILES for [5-chloro-6-[(3R)-4-[4-(dibenzylamino)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol is C[C@@H]1CN(c2ncc(CO)cc2Cl)CCN1c1nc2c(N(Cc3ccccc3)Cc3ccccc3)cc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of [5-chloro-6-[(3R)-4-[4-(dibenzylamino)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol?
The InChIKey is AUFLGFDRZBYTIH-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H32ClF3N6O/c1-22-18-41(31-27(34)14-25(21-44)17-38-31)12-13-43(22)32-39-28-15-26(33(35,36)37)16-29(30(28)40-32)42(19-23-8-4-2-5-9-23)20-24-10-6-3-7-11-24/h2-11,14-17,22,44H,12-13,18-21H2,1H3,(H,39,40)/t22-/m1/s1.
What are the key properties of [5-chloro-6-[(3R)-4-[4-(dibenzylamino)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol?
[5-chloro-6-[(3R)-4-[4-(dibenzylamino)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol has a molecular weight of 621.11 g/mol, XLogP of 7.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-[(3R)-4-[4-(dibenzylamino)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-3-pyridinyl]methanol is sourced from PubChem (CID 11549037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).