About N,N-bis(cyclopropylmethyl)-3-[[[3-(1-fluoroethyl)-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]quinolin-4-amine
N,N-bis(cyclopropylmethyl)-3-[[[3-(1-fluoroethyl)-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]quinolin-4-amine (PubChem CID 90175751) has the molecular formula C30H33F4N7
and a molecular weight of 567.64 g/mol. Its IUPAC name is N,N-bis(cyclopropylmethyl)-3-[[[3-(1-fluoroethyl)-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]quinolin-4-amine.
Molecular Properties
| Compound Name | N,N-bis(cyclopropylmethyl)-3-[[[3-(1-fluoroethyl)-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]quinolin-4-amine |
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| PubChem CID | 90175751 |
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| Molecular Formula | C30H33F4N7 |
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| Molecular Weight | 567.64 g/mol |
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| Exact Mass | 567.27 |
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| IUPAC Name | N,N-bis(cyclopropylmethyl)-3-[[[3-(1-fluoroethyl)-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]quinolin-4-amine |
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| SMILES | CC(F)c1cc(CN(Cc2cnc3ccccc3c2N(CC2CC2)CC2CC2)c2nnn(C)n2)cc(C(F)(F)F)c1 |
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| InChI | InChI=1S/C30H33F4N7/c1-19(31)23-11-22(12-25(13-23)30(32,33)34)17-41(29-36-38-39(2)37-29)18-24-14-35-27-6-4-3-5-26(27)28(24)40(15-20-7-8-20)16-21-9-10-21/h3-6,11-14,19-21H,7-10,15-18H2,1-2H3 |
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| InChIKey | JZBRQJUFNOKLRR-UHFFFAOYSA-N |
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| XLogP | 6.64 |
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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 | 11 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 567.64 |
| LogP ≤ 5 | 6.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N,N-bis(cyclopropylmethyl)-3-[[[3-(1-fluoroethyl)-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]quinolin-4-amine?
The IUPAC name of N,N-bis(cyclopropylmethyl)-3-[[[3-(1-fluoroethyl)-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]quinolin-4-amine (CID 90175751) is N,N-bis(cyclopropylmethyl)-3-[[[3-(1-fluoroethyl)-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]quinolin-4-amine.
What is the SMILES notation for N,N-bis(cyclopropylmethyl)-3-[[[3-(1-fluoroethyl)-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]quinolin-4-amine?
The canonical SMILES for N,N-bis(cyclopropylmethyl)-3-[[[3-(1-fluoroethyl)-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]quinolin-4-amine is CC(F)c1cc(CN(Cc2cnc3ccccc3c2N(CC2CC2)CC2CC2)c2nnn(C)n2)cc(C(F)(F)F)c1.
What is the InChIKey of N,N-bis(cyclopropylmethyl)-3-[[[3-(1-fluoroethyl)-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]quinolin-4-amine?
The InChIKey is JZBRQJUFNOKLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F4N7/c1-19(31)23-11-22(12-25(13-23)30(32,33)34)17-41(29-36-38-39(2)37-29)18-24-14-35-27-6-4-3-5-26(27)28(24)40(15-20-7-8-20)16-21-9-10-21/h3-6,11-14,19-21H,7-10,15-18H2,1-2H3.
What are the key properties of N,N-bis(cyclopropylmethyl)-3-[[[3-(1-fluoroethyl)-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]quinolin-4-amine?
N,N-bis(cyclopropylmethyl)-3-[[[3-(1-fluoroethyl)-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]quinolin-4-amine has a molecular weight of 567.64 g/mol, XLogP of 6.64, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(cyclopropylmethyl)-3-[[[3-(1-fluoroethyl)-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]quinolin-4-amine is sourced from PubChem (CID 90175751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).