About [6-[(3R)-4-[4-(benzylamino)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanol
[6-[(3R)-4-[4-(benzylamino)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanol (PubChem CID 11548261) has the molecular formula C26H26ClF3N6O
and a molecular weight of 530.98 g/mol. Its IUPAC name is [6-[(3R)-4-[4-(benzylamino)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanol.
Molecular Properties
| Compound Name | [6-[(3R)-4-[4-(benzylamino)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanol |
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| PubChem CID | 11548261 |
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| Molecular Formula | C26H26ClF3N6O |
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| Molecular Weight | 530.98 g/mol |
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| Exact Mass | 530.18 |
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| IUPAC Name | [6-[(3R)-4-[4-(benzylamino)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanol |
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| SMILES | C[C@@H]1CN(c2ncc(CO)cc2Cl)CCN1c1nc2c(NCc3ccccc3)cc(C(F)(F)F)cc2[nH]1 |
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| InChI | InChI=1S/C26H26ClF3N6O/c1-16-14-35(24-20(27)9-18(15-37)13-32-24)7-8-36(16)25-33-22-11-19(26(28,29)30)10-21(23(22)34-25)31-12-17-5-3-2-4-6-17/h2-6,9-11,13,16,31,37H,7-8,12,14-15H2,1H3,(H,33,34)/t16-/m1/s1 |
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| InChIKey | JVPDXKIAAGISME-MRXNPFEDSA-N |
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| XLogP | 5.45 |
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| TPSA | 80.31 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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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 | 530.98 |
| LogP ≤ 5 | 5.45 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [6-[(3R)-4-[4-(benzylamino)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanol?
The IUPAC name of [6-[(3R)-4-[4-(benzylamino)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanol (CID 11548261) is [6-[(3R)-4-[4-(benzylamino)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanol.
What is the SMILES notation for [6-[(3R)-4-[4-(benzylamino)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanol?
The canonical SMILES for [6-[(3R)-4-[4-(benzylamino)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanol is C[C@@H]1CN(c2ncc(CO)cc2Cl)CCN1c1nc2c(NCc3ccccc3)cc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of [6-[(3R)-4-[4-(benzylamino)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanol?
The InChIKey is JVPDXKIAAGISME-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H26ClF3N6O/c1-16-14-35(24-20(27)9-18(15-37)13-32-24)7-8-36(16)25-33-22-11-19(26(28,29)30)10-21(23(22)34-25)31-12-17-5-3-2-4-6-17/h2-6,9-11,13,16,31,37H,7-8,12,14-15H2,1H3,(H,33,34)/t16-/m1/s1.
What are the key properties of [6-[(3R)-4-[4-(benzylamino)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanol?
[6-[(3R)-4-[4-(benzylamino)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanol has a molecular weight of 530.98 g/mol, XLogP of 5.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3R)-4-[4-(benzylamino)-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3-methylpiperazin-1-yl]-5-chloro-3-pyridinyl]methanol is sourced from PubChem (CID 11548261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).