About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(R)-methoxy(phenyl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(R)-methoxy(phenyl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (PubChem CID 24853204) has the molecular formula C27H22F9N5O
and a molecular weight of 603.49 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(R)-methoxy(phenyl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.
Molecular Properties
| Compound Name | N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(R)-methoxy(phenyl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine |
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| PubChem CID | 24853204 |
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| Molecular Formula | C27H22F9N5O |
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| Molecular Weight | 603.49 g/mol |
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| Exact Mass | 603.17 |
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| IUPAC Name | N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(R)-methoxy(phenyl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine |
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| SMILES | CO[C@H](c1ccccc1)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/C27H22F9N5O/c1-40-38-24(37-39-40)41(14-16-10-20(26(31,32)33)13-21(11-16)27(34,35)36)15-18-12-19(25(28,29)30)8-9-22(18)23(42-2)17-6-4-3-5-7-17/h3-13,23H,14-15H2,1-2H3/t23-/m1/s1 |
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| InChIKey | GNRUXOFDRPCNMK-HSZRJFAPSA-N |
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| XLogP | 7.21 |
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| TPSA | 56.07 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 603.49 |
| LogP ≤ 5 | 7.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(R)-methoxy(phenyl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(R)-methoxy(phenyl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (CID 24853204) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(R)-methoxy(phenyl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(R)-methoxy(phenyl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(R)-methoxy(phenyl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is CO[C@H](c1ccccc1)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 N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(R)-methoxy(phenyl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The InChIKey is GNRUXOFDRPCNMK-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H22F9N5O/c1-40-38-24(37-39-40)41(14-16-10-20(26(31,32)33)13-21(11-16)27(34,35)36)15-18-12-19(25(28,29)30)8-9-22(18)23(42-2)17-6-4-3-5-7-17/h3-13,23H,14-15H2,1-2H3/t23-/m1/s1.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(R)-methoxy(phenyl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(R)-methoxy(phenyl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 603.49 g/mol, XLogP of 7.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(R)-methoxy(phenyl)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 24853204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).