2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]ethenyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide

C28H37FN2OS2 — CID 58697169

IUPAC2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]ethenyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide
SMILESCSCC[C@@H](C)NC(=O)c1cc(/C=C/[C@@H]2C[C@H](SC)CN2C)ccc1CCc1ccc(F)cc1
InChIInChI=1S/C28H37FN2OS2/c1-20(15-16-33-3)30-28(32)27-17-22(9-14-25-18-26(34-4)19-31(25)2)6-11-23(27)10-5-21-7-12-24(29)13-8-21/h6-9,11-14,17,20,25-26H,5,10,15-16,18-19H2,1-4H3,(H,30,32)/b14-9+/t20-,25-,26+/m1/s1
InChIKeyTXOPSKGBCKWGJM-VSIBAYCZSA-N
MW500.75 g/mol
LogP5.93
Rot. Bonds11

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

2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]ethenyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide (PubChem CID 58697169) has the molecular formula C28H37FN2OS2 and a molecular weight of 500.75 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]ethenyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]ethenyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide
PubChem CID58697169
Molecular FormulaC28H37FN2OS2
Molecular Weight500.75 g/mol
Exact Mass500.23
IUPAC Name2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]ethenyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide
SMILESCSCC[C@@H](C)NC(=O)c1cc(/C=C/[C@@H]2C[C@H](SC)CN2C)ccc1CCc1ccc(F)cc1
InChIInChI=1S/C28H37FN2OS2/c1-20(15-16-33-3)30-28(32)27-17-22(9-14-25-18-26(34-4)19-31(25)2)6-11-23(27)10-5-21-7-12-24(29)13-8-21/h6-9,11-14,17,20,25-26H,5,10,15-16,18-19H2,1-4H3,(H,30,32)/b14-9+/t20-,25-,26+/m1/s1
InChIKeyTXOPSKGBCKWGJM-VSIBAYCZSA-N
XLogP5.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.75
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]ethenyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide?
The IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]ethenyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide (CID 58697169) is 2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]ethenyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]ethenyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]ethenyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide is CSCC[C@@H](C)NC(=O)c1cc(/C=C/[C@@H]2C[C@H](SC)CN2C)ccc1CCc1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]ethenyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide?
The InChIKey is TXOPSKGBCKWGJM-VSIBAYCZSA-N. The full InChI is InChI=1S/C28H37FN2OS2/c1-20(15-16-33-3)30-28(32)27-17-22(9-14-25-18-26(34-4)19-31(25)2)6-11-23(27)10-5-21-7-12-24(29)13-8-21/h6-9,11-14,17,20,25-26H,5,10,15-16,18-19H2,1-4H3,(H,30,32)/b14-9+/t20-,25-,26+/m1/s1.
What are the key properties of 2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]ethenyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide?
2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]ethenyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide has a molecular weight of 500.75 g/mol, XLogP of 5.93, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-[(2S,4S)-1-methyl-4-methylsulfanylpyrrolidin-2-yl]ethenyl]-N-[(2R)-4-methylsulfanylbutan-2-yl]benzamide is sourced from PubChem (CID 58697169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).