2-[2-(4-fluorophenyl)ethyl]-5-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methoxy]-N-[(2R)-4-methylsulfonylbutan-2-yl]benzamide

C27H37FN2O4S2 — CID 58697172

About 2-[2-(4-fluorophenyl)ethyl]-5-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methoxy]-N-[(2R)-4-methylsulfonylbutan-2-yl]benzamide

2-[2-(4-fluorophenyl)ethyl]-5-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methoxy]-N-[(2R)-4-methylsulfonylbutan-2-yl]benzamide (PubChem CID 58697172) has the molecular formula C27H37FN2O4S2 and a molecular weight of 536.74 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethyl]-5-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methoxy]-N-[(2R)-4-methylsulfonylbutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-[2-(4-fluorophenyl)ethyl]-5-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methoxy]-N-[(2R)-4-methylsulfonylbutan-2-yl]benzamide
• PubChem CID: 58697172
• Molecular Formula: C27H37FN2O4S2
• Molecular Weight: 536.74 g/mol
• Exact Mass: 536.22
• IUPAC Name: 2-[2-(4-fluorophenyl)ethyl]-5-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methoxy]-N-[(2R)-4-methylsulfonylbutan-2-yl]benzamide
• SMILES: CS[C@H]1C[C@@H](COc2ccc(CCc3ccc(F)cc3)c(C(=O)N[C@H](C)CCS(C)(=O)=O)c2)N(C)C1
• InChI: InChI=1S/C27H37FN2O4S2/c1-19(13-14-36(4,32)33)29-27(31)26-16-24(34-18-23-15-25(35-3)17-30(23)2)12-9-21(26)8-5-20-6-10-22(28)11-7-20/h6-7,9-12,16,19,23,25H,5,8,13-15,17-18H2,1-4H3,(H,29,31)/t19-,23+,25+/m1/s1
• InChIKey: FGUHTGAWOBVBMY-VPHKFGTKSA-N
• XLogP: 3.98
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.74
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-5-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methoxy]-N-[(2R)-4-methylsulfonylbutan-2-yl]benzamide?

The IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-5-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methoxy]-N-[(2R)-4-methylsulfonylbutan-2-yl]benzamide (CID 58697172) is 2-[2-(4-fluorophenyl)ethyl]-5-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methoxy]-N-[(2R)-4-methylsulfonylbutan-2-yl]benzamide.

What is the SMILES notation for 2-[2-(4-fluorophenyl)ethyl]-5-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methoxy]-N-[(2R)-4-methylsulfonylbutan-2-yl]benzamide?

The canonical SMILES for 2-[2-(4-fluorophenyl)ethyl]-5-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methoxy]-N-[(2R)-4-methylsulfonylbutan-2-yl]benzamide is CS[C@H]1C[C@@H](COc2ccc(CCc3ccc(F)cc3)c(C(=O)N[C@H](C)CCS(C)(=O)=O)c2)N(C)C1.

What is the InChIKey of 2-[2-(4-fluorophenyl)ethyl]-5-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methoxy]-N-[(2R)-4-methylsulfonylbutan-2-yl]benzamide?

The InChIKey is FGUHTGAWOBVBMY-VPHKFGTKSA-N. The full InChI is InChI=1S/C27H37FN2O4S2/c1-19(13-14-36(4,32)33)29-27(31)26-16-24(34-18-23-15-25(35-3)17-30(23)2)12-9-21(26)8-5-20-6-10-22(28)11-7-20/h6-7,9-12,16,19,23,25H,5,8,13-15,17-18H2,1-4H3,(H,29,31)/t19-,23+,25+/m1/s1.

What are the key properties of 2-[2-(4-fluorophenyl)ethyl]-5-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methoxy]-N-[(2R)-4-methylsulfonylbutan-2-yl]benzamide?

2-[2-(4-fluorophenyl)ethyl]-5-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methoxy]-N-[(2R)-4-methylsulfonylbutan-2-yl]benzamide has a molecular weight of 536.74 g/mol, XLogP of 3.98, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-fluorophenyl)ethyl]-5-[[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]methoxy]-N-[(2R)-4-methylsulfonylbutan-2-yl]benzamide is sourced from PubChem (CID 58697172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).