(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride

C₁₉H₂₈ClF₃N₂O₅S — CID 138686021

About (2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride

(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 138686021) has the molecular formula C₁₉H₂₈ClF₃N₂O₅S and a molecular weight of 488.96 g/mol. Its IUPAC name is (2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride
• PubChem CID: 138686021
• Molecular Formula: C₁₉H₂₈ClF₃N₂O₅S
• Molecular Weight: 488.96 g/mol
• Exact Mass: 488.14
• IUPAC Name: (2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride
• SMILES: COc1ccc(CS(=O)(=O)[C@H]2CN[C@H](C(=O)NC(C(C)C)C(O)C(F)(F)F)C2)cc1.Cl
• InChI: InChI=1S/C19H27F3N2O5S.ClH/c1-11(2)16(17(25)19(20,21)22)24-18(26)15-8-14(9-23-15)30(27,28)10-12-4-6-13(29-3)7-5-12;/h4-7,11,14-17,23,25H,8-10H2,1-3H3,(H,24,26);1H/t14-,15+,16?,17?;/m1./s1
• InChIKey: SAXKJEIMZGMURX-LKKKVSCBSA-N
• XLogP: 1.83
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.96
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride?

The IUPAC name of (2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride (CID 138686021) is (2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride.

What is the SMILES notation for (2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride?

The canonical SMILES for (2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride is COc1ccc(CS(=O)(=O)[C@H]2CN[C@H](C(=O)NC(C(C)C)C(O)C(F)(F)F)C2)cc1.Cl.

What is the InChIKey of (2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride?

The InChIKey is SAXKJEIMZGMURX-LKKKVSCBSA-N. The full InChI is InChI=1S/C19H27F3N2O5S.ClH/c1-11(2)16(17(25)19(20,21)22)24-18(26)15-8-14(9-23-15)30(27,28)10-12-4-6-13(29-3)7-5-12;/h4-7,11,14-17,23,25H,8-10H2,1-3H3,(H,24,26);1H/t14-,15+,16?,17?;/m1./s1.

What are the key properties of (2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride?

(2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 488.96 g/mol, XLogP of 1.83, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[(4-methoxyphenyl)methylsulfonyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 138686021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 138686021 — identifiers, structure, computed properties (public domain)

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