About 3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-(trifluoromethyl)-1H-quinolin-2-one
3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 166636097) has the molecular formula C31H30F6N2O2
and a molecular weight of 576.58 g/mol. Its IUPAC name is 3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-(trifluoromethyl)-1H-quinolin-2-one.
Molecular Properties
| Compound Name | 3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-(trifluoromethyl)-1H-quinolin-2-one |
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| PubChem CID | 166636097 |
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| Molecular Formula | C31H30F6N2O2 |
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| Molecular Weight | 576.58 g/mol |
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| Exact Mass | 576.22 |
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| IUPAC Name | 3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-(trifluoromethyl)-1H-quinolin-2-one |
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| SMILES | C[C@@H](c1ccc(OC(F)(F)F)cc1)N(Cc1ccc(C(C)(C)C)cc1)Cc1cc2cc(C(F)(F)F)ccc2[nH]c1=O |
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| InChI | InChI=1S/C31H30F6N2O2/c1-19(21-7-12-26(13-8-21)41-31(35,36)37)39(17-20-5-9-24(10-6-20)29(2,3)4)18-23-15-22-16-25(30(32,33)34)11-14-27(22)38-28(23)40/h5-16,19H,17-18H2,1-4H3,(H,38,40)/t19-/m0/s1 |
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| InChIKey | SDQXKJDAGFOIFJ-IBGZPJMESA-N |
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| XLogP | 8.51 |
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| TPSA | 45.33 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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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 | 576.58 |
| LogP ≤ 5 | 8.51 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-(trifluoromethyl)-1H-quinolin-2-one (CID 166636097) is 3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-(trifluoromethyl)-1H-quinolin-2-one is C[C@@H](c1ccc(OC(F)(F)F)cc1)N(Cc1ccc(C(C)(C)C)cc1)Cc1cc2cc(C(F)(F)F)ccc2[nH]c1=O.
What is the InChIKey of 3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is SDQXKJDAGFOIFJ-IBGZPJMESA-N. The full InChI is InChI=1S/C31H30F6N2O2/c1-19(21-7-12-26(13-8-21)41-31(35,36)37)39(17-20-5-9-24(10-6-20)29(2,3)4)18-23-15-22-16-25(30(32,33)34)11-14-27(22)38-28(23)40/h5-16,19H,17-18H2,1-4H3,(H,38,40)/t19-/m0/s1.
What are the key properties of 3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-(trifluoromethyl)-1H-quinolin-2-one?
3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 576.58 g/mol, XLogP of 8.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-tert-butylphenyl)methyl-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]methyl]-6-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 166636097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).