About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (PubChem CID 16734909) has the molecular formula C27H28F9N5O
and a molecular weight of 609.54 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.
Molecular Properties
| Compound Name | N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine |
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| PubChem CID | 16734909 |
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| Molecular Formula | C27H28F9N5O |
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| Molecular Weight | 609.54 g/mol |
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| Exact Mass | 609.22 |
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| IUPAC Name | N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine |
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| SMILES | Cn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(F)(F)F)ccc2COCC2CCCCC2)n1 |
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| InChI | InChI=1S/C27H28F9N5O/c1-40-38-24(37-39-40)41(13-18-9-22(26(31,32)33)12-23(10-18)27(34,35)36)14-20-11-21(25(28,29)30)8-7-19(20)16-42-15-17-5-3-2-4-6-17/h7-12,17H,2-6,13-16H2,1H3 |
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| InChIKey | IARIFIRTCMXPNK-UHFFFAOYSA-N |
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| XLogP | 7.57 |
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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 | 9 |
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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 | 609.54 |
| LogP ≤ 5 | 7.57 |
| 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-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (CID 16734909) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is Cn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(F)(F)F)ccc2COCC2CCCCC2)n1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The InChIKey is IARIFIRTCMXPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F9N5O/c1-40-38-24(37-39-40)41(13-18-9-22(26(31,32)33)12-23(10-18)27(34,35)36)14-20-11-21(25(28,29)30)8-7-19(20)16-42-15-17-5-3-2-4-6-17/h7-12,17H,2-6,13-16H2,1H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 609.54 g/mol, XLogP of 7.57, 9 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-(cyclohexylmethoxymethyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 16734909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).