About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine (PubChem CID 11570714) has the molecular formula C28H24F9N5
and a molecular weight of 601.52 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine.
Molecular Properties
| Compound Name | N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine |
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| PubChem CID | 11570714 |
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| Molecular Formula | C28H24F9N5 |
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| Molecular Weight | 601.52 g/mol |
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| Exact Mass | 601.19 |
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| IUPAC Name | N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine |
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| SMILES | CC(C)c1cccc(-c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c1 |
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| InChI | InChI=1S/C28H24F9N5/c1-16(2)18-5-4-6-19(11-18)24-8-7-21(26(29,30)31)12-20(24)15-42(25-38-40-41(3)39-25)14-17-9-22(27(32,33)34)13-23(10-17)28(35,36)37/h4-13,16H,14-15H2,1-3H3 |
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| InChIKey | JUJVGWUAVZOEFT-UHFFFAOYSA-N |
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| XLogP | 8.26 |
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| TPSA | 46.84 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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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 | 601.52 |
| LogP ≤ 5 | 8.26 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine (CID 11570714) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine is CC(C)c1cccc(-c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine?
The InChIKey is JUJVGWUAVZOEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F9N5/c1-16(2)18-5-4-6-19(11-18)24-8-7-21(26(29,30)31)12-20(24)15-42(25-38-40-41(3)39-25)14-17-9-22(27(32,33)34)13-23(10-17)28(35,36)37/h4-13,16H,14-15H2,1-3H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine has a molecular weight of 601.52 g/mol, XLogP of 8.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine is sourced from PubChem (CID 11570714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).