About (3S,4R)-4-(2-chlorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
(3S,4R)-4-(2-chlorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (PubChem CID 90405999) has the molecular formula C21H19ClF4N4O2S
and a molecular weight of 502.92 g/mol. Its IUPAC name is (3S,4R)-4-(2-chlorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.
Molecular Properties
| Compound Name | (3S,4R)-4-(2-chlorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine |
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| PubChem CID | 90405999 |
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| Molecular Formula | C21H19ClF4N4O2S |
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| Molecular Weight | 502.92 g/mol |
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| Exact Mass | 502.09 |
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| IUPAC Name | (3S,4R)-4-(2-chlorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine |
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| SMILES | Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3ccc(F)c(C(F)(F)F)c3)[C@H](c3ccccc3Cl)C2)c1 |
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| InChI | InChI=1S/C21H19ClF4N4O2S/c1-29-11-20(27-12-29)33(31,32)30-9-15(14-4-2-3-5-17(14)22)19(10-30)28-13-6-7-18(23)16(8-13)21(24,25)26/h2-8,11-12,15,19,28H,9-10H2,1H3/t15-,19+/m0/s1 |
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| InChIKey | CNJWYWAUFUCUTA-HNAYVOBHSA-N |
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| XLogP | 4.50 |
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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 | 5 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 502.92 |
| LogP ≤ 5 | 4.50 |
| 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)-4-(2-chlorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-4-(2-chlorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (CID 90405999) is (3S,4R)-4-(2-chlorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-4-(2-chlorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-4-(2-chlorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3ccc(F)c(C(F)(F)F)c3)[C@H](c3ccccc3Cl)C2)c1.
What is the InChIKey of (3S,4R)-4-(2-chlorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The InChIKey is CNJWYWAUFUCUTA-HNAYVOBHSA-N. The full InChI is InChI=1S/C21H19ClF4N4O2S/c1-29-11-20(27-12-29)33(31,32)30-9-15(14-4-2-3-5-17(14)22)19(10-30)28-13-6-7-18(23)16(8-13)21(24,25)26/h2-8,11-12,15,19,28H,9-10H2,1H3/t15-,19+/m0/s1.
What are the key properties of (3S,4R)-4-(2-chlorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
(3S,4R)-4-(2-chlorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine has a molecular weight of 502.92 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2-chlorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 90405999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).