2-(4-fluoro-2-methylphenyl)-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]acetamide

C17H25FN2O3S — CID 72886175

IUPAC2-(4-fluoro-2-methylphenyl)-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]acetamide
SMILESCCC[C@H]1CN(S(C)(=O)=O)C[C@@H]1NC(=O)Cc1ccc(F)cc1C
InChIInChI=1S/C17H25FN2O3S/c1-4-5-14-10-20(24(3,22)23)11-16(14)19-17(21)9-13-6-7-15(18)8-12(13)2/h6-8,14,16H,4-5,9-11H2,1-3H3,(H,19,21)/t14-,16-/m0/s1
InChIKeyUEBZOBMYABVICO-HOCLYGCPSA-N
MW356.46 g/mol
LogP1.85
Rot. Bonds6

About 2-(4-fluoro-2-methylphenyl)-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]acetamide

2-(4-fluoro-2-methylphenyl)-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]acetamide (PubChem CID 72886175) has the molecular formula C17H25FN2O3S and a molecular weight of 356.46 g/mol. Its IUPAC name is 2-(4-fluoro-2-methylphenyl)-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(4-fluoro-2-methylphenyl)-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]acetamide
PubChem CID72886175
Molecular FormulaC17H25FN2O3S
Molecular Weight356.46 g/mol
Exact Mass356.16
IUPAC Name2-(4-fluoro-2-methylphenyl)-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]acetamide
SMILESCCC[C@H]1CN(S(C)(=O)=O)C[C@@H]1NC(=O)Cc1ccc(F)cc1C
InChIInChI=1S/C17H25FN2O3S/c1-4-5-14-10-20(24(3,22)23)11-16(14)19-17(21)9-13-6-7-15(18)8-12(13)2/h6-8,14,16H,4-5,9-11H2,1-3H3,(H,19,21)/t14-,16-/m0/s1
InChIKeyUEBZOBMYABVICO-HOCLYGCPSA-N
XLogP1.85
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methylphenyl)-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]acetamide?
The IUPAC name of 2-(4-fluoro-2-methylphenyl)-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]acetamide (CID 72886175) is 2-(4-fluoro-2-methylphenyl)-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-(4-fluoro-2-methylphenyl)-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-(4-fluoro-2-methylphenyl)-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]acetamide is CCC[C@H]1CN(S(C)(=O)=O)C[C@@H]1NC(=O)Cc1ccc(F)cc1C.
What is the InChIKey of 2-(4-fluoro-2-methylphenyl)-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]acetamide?
The InChIKey is UEBZOBMYABVICO-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H25FN2O3S/c1-4-5-14-10-20(24(3,22)23)11-16(14)19-17(21)9-13-6-7-15(18)8-12(13)2/h6-8,14,16H,4-5,9-11H2,1-3H3,(H,19,21)/t14-,16-/m0/s1.
What are the key properties of 2-(4-fluoro-2-methylphenyl)-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]acetamide?
2-(4-fluoro-2-methylphenyl)-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]acetamide has a molecular weight of 356.46 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methylphenyl)-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]acetamide is sourced from PubChem (CID 72886175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).