About 3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxybenzonitrile
3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxybenzonitrile (PubChem CID 11527346) has the molecular formula C27H19F9N6O
and a molecular weight of 614.47 g/mol. Its IUPAC name is 3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxybenzonitrile.
Molecular Properties
| Compound Name | 3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxybenzonitrile |
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| PubChem CID | 11527346 |
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| Molecular Formula | C27H19F9N6O |
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| Molecular Weight | 614.47 g/mol |
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| Exact Mass | 614.15 |
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| IUPAC Name | 3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxybenzonitrile |
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| SMILES | COc1ccc(C#N)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1 |
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| InChI | InChI=1S/C27H19F9N6O/c1-41-39-24(38-40-41)42(13-16-7-19(26(31,32)33)11-20(8-16)27(34,35)36)14-17-10-18(25(28,29)30)4-5-21(17)22-9-15(12-37)3-6-23(22)43-2/h3-11H,13-14H2,1-2H3 |
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| InChIKey | QJKUHJVDVWDZLK-UHFFFAOYSA-N |
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| XLogP | 7.02 |
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| TPSA | 79.86 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 614.47 |
| LogP ≤ 5 | 7.02 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxybenzonitrile?
The IUPAC name of 3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxybenzonitrile (CID 11527346) is 3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxybenzonitrile?
The canonical SMILES for 3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxybenzonitrile is COc1ccc(C#N)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.
What is the InChIKey of 3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxybenzonitrile?
The InChIKey is QJKUHJVDVWDZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F9N6O/c1-41-39-24(38-40-41)42(13-16-7-19(26(31,32)33)11-20(8-16)27(34,35)36)14-17-10-18(25(28,29)30)4-5-21(17)22-9-15(12-37)3-6-23(22)43-2/h3-11H,13-14H2,1-2H3.
What are the key properties of 3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxybenzonitrile?
3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxybenzonitrile has a molecular weight of 614.47 g/mol, XLogP of 7.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxybenzonitrile is sourced from PubChem (CID 11527346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).