About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-bromo-2-[cyclohexylmethyl(ethyl)amino]phenyl]methyl]-2-methyltetrazol-5-amine
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-bromo-2-[cyclohexylmethyl(ethyl)amino]phenyl]methyl]-2-methyltetrazol-5-amine (PubChem CID 91061939) has the molecular formula C27H31BrF6N6
and a molecular weight of 633.48 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-bromo-2-[cyclohexylmethyl(ethyl)amino]phenyl]methyl]-2-methyltetrazol-5-amine.
Molecular Properties
| Compound Name | N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-bromo-2-[cyclohexylmethyl(ethyl)amino]phenyl]methyl]-2-methyltetrazol-5-amine |
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| PubChem CID | 91061939 |
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| Molecular Formula | C27H31BrF6N6 |
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| Molecular Weight | 633.48 g/mol |
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| Exact Mass | 632.17 |
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| IUPAC Name | N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-bromo-2-[cyclohexylmethyl(ethyl)amino]phenyl]methyl]-2-methyltetrazol-5-amine |
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| SMILES | CCN(CC1CCCCC1)c1ccc(Br)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1 |
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| InChI | InChI=1S/C27H31BrF6N6/c1-3-39(15-18-7-5-4-6-8-18)24-10-9-23(28)13-20(24)17-40(25-35-37-38(2)36-25)16-19-11-21(26(29,30)31)14-22(12-19)27(32,33)34/h9-14,18H,3-8,15-17H2,1-2H3 |
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| InChIKey | WHKDTCGEAXHKSG-UHFFFAOYSA-N |
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| XLogP | 7.62 |
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| TPSA | 50.08 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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 633.48 |
| LogP ≤ 5 | 7.62 |
| 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-[[5-bromo-2-[cyclohexylmethyl(ethyl)amino]phenyl]methyl]-2-methyltetrazol-5-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-bromo-2-[cyclohexylmethyl(ethyl)amino]phenyl]methyl]-2-methyltetrazol-5-amine (CID 91061939) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-bromo-2-[cyclohexylmethyl(ethyl)amino]phenyl]methyl]-2-methyltetrazol-5-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-bromo-2-[cyclohexylmethyl(ethyl)amino]phenyl]methyl]-2-methyltetrazol-5-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-bromo-2-[cyclohexylmethyl(ethyl)amino]phenyl]methyl]-2-methyltetrazol-5-amine is CCN(CC1CCCCC1)c1ccc(Br)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-[[5-bromo-2-[cyclohexylmethyl(ethyl)amino]phenyl]methyl]-2-methyltetrazol-5-amine?
The InChIKey is WHKDTCGEAXHKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrF6N6/c1-3-39(15-18-7-5-4-6-8-18)24-10-9-23(28)13-20(24)17-40(25-35-37-38(2)36-25)16-19-11-21(26(29,30)31)14-22(12-19)27(32,33)34/h9-14,18H,3-8,15-17H2,1-2H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-bromo-2-[cyclohexylmethyl(ethyl)amino]phenyl]methyl]-2-methyltetrazol-5-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[5-bromo-2-[cyclohexylmethyl(ethyl)amino]phenyl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 633.48 g/mol, XLogP of 7.62, 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-[[5-bromo-2-[cyclohexylmethyl(ethyl)amino]phenyl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 91061939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).