About (3S,4R)-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
(3S,4R)-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (PubChem CID 90405244) has the molecular formula C22H21ClF4N4O2S
and a molecular weight of 516.95 g/mol. Its IUPAC name is (3S,4R)-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.
Molecular Properties
| Compound Name | (3S,4R)-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine |
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| PubChem CID | 90405244 |
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| Molecular Formula | C22H21ClF4N4O2S |
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| Molecular Weight | 516.95 g/mol |
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| Exact Mass | 516.10 |
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| IUPAC Name | (3S,4R)-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine |
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| SMILES | Cn1cnc(S(=O)(=O)N2C[C@@H](NCc3ccc(C(F)(F)F)cc3Cl)[C@H](c3ccc(F)cc3)C2)c1 |
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| InChI | InChI=1S/C22H21ClF4N4O2S/c1-30-12-21(29-13-30)34(32,33)31-10-18(14-3-6-17(24)7-4-14)20(11-31)28-9-15-2-5-16(8-19(15)23)22(25,26)27/h2-8,12-13,18,20,28H,9-11H2,1H3/t18-,20+/m0/s1 |
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| InChIKey | YVZLVQWRIZHLDX-AZUAARDMSA-N |
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| XLogP | 4.18 |
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| TPSA | 67.23 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 516.95 |
| LogP ≤ 5 | 4.18 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (3S,4R)-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (CID 90405244) is (3S,4R)-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@@H](NCc3ccc(C(F)(F)F)cc3Cl)[C@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of (3S,4R)-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The InChIKey is YVZLVQWRIZHLDX-AZUAARDMSA-N. The full InChI is InChI=1S/C22H21ClF4N4O2S/c1-30-12-21(29-13-30)34(32,33)31-10-18(14-3-6-17(24)7-4-14)20(11-31)28-9-15-2-5-16(8-19(15)23)22(25,26)27/h2-8,12-13,18,20,28H,9-11H2,1H3/t18-,20+/m0/s1.
What are the key properties of (3S,4R)-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
(3S,4R)-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine has a molecular weight of 516.95 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 90405244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).