About 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopropylmethyl)-N-ethylquinolin-2-amine
3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopropylmethyl)-N-ethylquinolin-2-amine (PubChem CID 11664098) has the molecular formula C27H27F6N7
and a molecular weight of 563.55 g/mol. Its IUPAC name is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopropylmethyl)-N-ethylquinolin-2-amine.
Molecular Properties
| Compound Name | 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopropylmethyl)-N-ethylquinolin-2-amine |
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| PubChem CID | 11664098 |
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| Molecular Formula | C27H27F6N7 |
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| Molecular Weight | 563.55 g/mol |
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| Exact Mass | 563.22 |
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| IUPAC Name | 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopropylmethyl)-N-ethylquinolin-2-amine |
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| SMILES | CCN(CC1CC1)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1 |
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| InChI | InChI=1S/C27H27F6N7/c1-3-39(14-17-8-9-17)24-20(12-19-6-4-5-7-23(19)34-24)16-40(25-35-37-38(2)36-25)15-18-10-21(26(28,29)30)13-22(11-18)27(31,32)33/h4-7,10-13,17H,3,8-9,14-16H2,1-2H3 |
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| InChIKey | VRHVMOJNLHLPQD-UHFFFAOYSA-N |
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| XLogP | 6.24 |
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| TPSA | 62.97 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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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 | 563.55 |
| LogP ≤ 5 | 6.24 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopropylmethyl)-N-ethylquinolin-2-amine?
The IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopropylmethyl)-N-ethylquinolin-2-amine (CID 11664098) is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopropylmethyl)-N-ethylquinolin-2-amine.
What is the SMILES notation for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopropylmethyl)-N-ethylquinolin-2-amine?
The canonical SMILES for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopropylmethyl)-N-ethylquinolin-2-amine is CCN(CC1CC1)c1nc2ccccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.
What is the InChIKey of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopropylmethyl)-N-ethylquinolin-2-amine?
The InChIKey is VRHVMOJNLHLPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F6N7/c1-3-39(14-17-8-9-17)24-20(12-19-6-4-5-7-23(19)34-24)16-40(25-35-37-38(2)36-25)15-18-10-21(26(28,29)30)13-22(11-18)27(31,32)33/h4-7,10-13,17H,3,8-9,14-16H2,1-2H3.
What are the key properties of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopropylmethyl)-N-ethylquinolin-2-amine?
3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopropylmethyl)-N-ethylquinolin-2-amine has a molecular weight of 563.55 g/mol, XLogP of 6.24, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopropylmethyl)-N-ethylquinolin-2-amine is sourced from PubChem (CID 11664098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).