About [4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]methanol
[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]methanol (PubChem CID 46851611) has the molecular formula C28H33BrF6N6O
and a molecular weight of 663.51 g/mol. Its IUPAC name is [4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]methanol.
Molecular Properties
| Compound Name | [4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]methanol |
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| PubChem CID | 46851611 |
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| Molecular Formula | C28H33BrF6N6O |
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| Molecular Weight | 663.51 g/mol |
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| Exact Mass | 662.18 |
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| IUPAC Name | [4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]methanol |
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| SMILES | CCN(CC1CCC(CO)CC1)c1ccc(Br)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1 |
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| InChI | InChI=1S/C28H33BrF6N6O/c1-3-40(14-18-4-6-19(17-42)7-5-18)25-9-8-24(29)12-21(25)16-41(26-36-38-39(2)37-26)15-20-10-22(27(30,31)32)13-23(11-20)28(33,34)35/h8-13,18-19,42H,3-7,14-17H2,1-2H3 |
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| InChIKey | AOIGZICEGLFZMR-UHFFFAOYSA-N |
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| XLogP | 6.84 |
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| TPSA | 70.31 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 663.51 |
| LogP ≤ 5 | 6.84 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]methanol?
The IUPAC name of [4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]methanol (CID 46851611) is [4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]methanol.
What is the SMILES notation for [4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]methanol?
The canonical SMILES for [4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]methanol is CCN(CC1CCC(CO)CC1)c1ccc(Br)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.
What is the InChIKey of [4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]methanol?
The InChIKey is AOIGZICEGLFZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrF6N6O/c1-3-40(14-18-4-6-19(17-42)7-5-18)25-9-8-24(29)12-21(25)16-41(26-36-38-39(2)37-26)15-20-10-22(27(30,31)32)13-23(11-20)28(33,34)35/h8-13,18-19,42H,3-7,14-17H2,1-2H3.
What are the key properties of [4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]methanol?
[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]methanol has a molecular weight of 663.51 g/mol, XLogP of 6.84, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]methanol is sourced from PubChem (CID 46851611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).