About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(dicyclopropylamino)methyl]-8-methylquinolin-3-yl]methyl]-2-(2-methoxyethyl)tetrazol-5-amine
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(dicyclopropylamino)methyl]-8-methylquinolin-3-yl]methyl]-2-(2-methoxyethyl)tetrazol-5-amine (PubChem CID 87769201) has the molecular formula C31H33F6N7O
and a molecular weight of 633.64 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(dicyclopropylamino)methyl]-8-methylquinolin-3-yl]methyl]-2-(2-methoxyethyl)tetrazol-5-amine.
Molecular Properties
| Compound Name | N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(dicyclopropylamino)methyl]-8-methylquinolin-3-yl]methyl]-2-(2-methoxyethyl)tetrazol-5-amine |
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| PubChem CID | 87769201 |
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| Molecular Formula | C31H33F6N7O |
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| Molecular Weight | 633.64 g/mol |
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| Exact Mass | 633.27 |
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| IUPAC Name | N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(dicyclopropylamino)methyl]-8-methylquinolin-3-yl]methyl]-2-(2-methoxyethyl)tetrazol-5-amine |
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| SMILES | COCCn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc3cccc(C)c3nc2CN(C2CC2)C2CC2)n1 |
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| InChI | InChI=1S/C31H33F6N7O/c1-19-4-3-5-21-14-22(27(38-28(19)21)18-43(25-6-7-25)26-8-9-26)17-42(29-39-41-44(40-29)10-11-45-2)16-20-12-23(30(32,33)34)15-24(13-20)31(35,36)37/h3-5,12-15,25-26H,6-11,16-18H2,1-2H3 |
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| InChIKey | GRRVMWMOSOJZPM-UHFFFAOYSA-N |
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| XLogP | 6.55 |
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| TPSA | 72.20 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 633.64 |
| LogP ≤ 5 | 6.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(dicyclopropylamino)methyl]-8-methylquinolin-3-yl]methyl]-2-(2-methoxyethyl)tetrazol-5-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(dicyclopropylamino)methyl]-8-methylquinolin-3-yl]methyl]-2-(2-methoxyethyl)tetrazol-5-amine (CID 87769201) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(dicyclopropylamino)methyl]-8-methylquinolin-3-yl]methyl]-2-(2-methoxyethyl)tetrazol-5-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(dicyclopropylamino)methyl]-8-methylquinolin-3-yl]methyl]-2-(2-methoxyethyl)tetrazol-5-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(dicyclopropylamino)methyl]-8-methylquinolin-3-yl]methyl]-2-(2-methoxyethyl)tetrazol-5-amine is COCCn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc3cccc(C)c3nc2CN(C2CC2)C2CC2)n1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(dicyclopropylamino)methyl]-8-methylquinolin-3-yl]methyl]-2-(2-methoxyethyl)tetrazol-5-amine?
The InChIKey is GRRVMWMOSOJZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F6N7O/c1-19-4-3-5-21-14-22(27(38-28(19)21)18-43(25-6-7-25)26-8-9-26)17-42(29-39-41-44(40-29)10-11-45-2)16-20-12-23(30(32,33)34)15-24(13-20)31(35,36)37/h3-5,12-15,25-26H,6-11,16-18H2,1-2H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(dicyclopropylamino)methyl]-8-methylquinolin-3-yl]methyl]-2-(2-methoxyethyl)tetrazol-5-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(dicyclopropylamino)methyl]-8-methylquinolin-3-yl]methyl]-2-(2-methoxyethyl)tetrazol-5-amine has a molecular weight of 633.64 g/mol, XLogP of 6.55, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(dicyclopropylamino)methyl]-8-methylquinolin-3-yl]methyl]-2-(2-methoxyethyl)tetrazol-5-amine is sourced from PubChem (CID 87769201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).