About (2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]pyrrolidine-2-carbonitrile
(2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 59727282) has the molecular formula C30H23F3N4O3
and a molecular weight of 544.53 g/mol. Its IUPAC name is (2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]pyrrolidine-2-carbonitrile.
Molecular Properties
| Compound Name | (2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]pyrrolidine-2-carbonitrile |
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| PubChem CID | 59727282 |
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| Molecular Formula | C30H23F3N4O3 |
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| Molecular Weight | 544.53 g/mol |
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| Exact Mass | 544.17 |
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| IUPAC Name | (2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]pyrrolidine-2-carbonitrile |
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| SMILES | N#C[C@@H]1CCCN1C(=O)c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12 |
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| InChI | InChI=1S/C30H23F3N4O3/c31-30(32,33)21-7-3-18(4-8-21)16-35-28-14-24(29(38)37-11-1-2-22(37)15-34)23-12-19(5-9-25(23)36-28)20-6-10-26-27(13-20)40-17-39-26/h3-10,12-14,22H,1-2,11,16-17H2,(H,35,36)/t22-/m0/s1 |
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| InChIKey | MIEVZXPKFGCOIH-QFIPXVFZSA-N |
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| XLogP | 6.39 |
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| TPSA | 87.48 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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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 | 544.53 |
| LogP ≤ 5 | 6.39 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]pyrrolidine-2-carbonitrile (CID 59727282) is (2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12.
What is the InChIKey of (2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is MIEVZXPKFGCOIH-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H23F3N4O3/c31-30(32,33)21-7-3-18(4-8-21)16-35-28-14-24(29(38)37-11-1-2-22(37)15-34)23-12-19(5-9-25(23)36-28)20-6-10-26-27(13-20)40-17-39-26/h3-10,12-14,22H,1-2,11,16-17H2,(H,35,36)/t22-/m0/s1.
What are the key properties of (2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 544.53 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinoline-4-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 59727282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).