N-[2-[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfonylethyl]acetamide

C17H23F3N2O4S — CID 66974857

IUPACN-[2-[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfonylethyl]acetamide
SMILESCC(=O)NCCS(=O)(=O)C[C@@H](Oc1ccc(C(F)(F)F)cc1)[C@H]1CCNC1
InChIInChI=1S/C17H23F3N2O4S/c1-12(23)22-8-9-27(24,25)11-16(13-6-7-21-10-13)26-15-4-2-14(3-5-15)17(18,19)20/h2-5,13,16,21H,6-11H2,1H3,(H,22,23)/t13-,16+/m0/s1
InChIKeyVTNNNNKCGBPAPE-XJKSGUPXSA-N
MW408.44 g/mol
LogP1.61
Rot. Bonds8

About N-[2-[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfonylethyl]acetamide

N-[2-[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfonylethyl]acetamide (PubChem CID 66974857) has the molecular formula C17H23F3N2O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is N-[2-[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfonylethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfonylethyl]acetamide
PubChem CID66974857
Molecular FormulaC17H23F3N2O4S
Molecular Weight408.44 g/mol
Exact Mass408.13
IUPAC NameN-[2-[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfonylethyl]acetamide
SMILESCC(=O)NCCS(=O)(=O)C[C@@H](Oc1ccc(C(F)(F)F)cc1)[C@H]1CCNC1
InChIInChI=1S/C17H23F3N2O4S/c1-12(23)22-8-9-27(24,25)11-16(13-6-7-21-10-13)26-15-4-2-14(3-5-15)17(18,19)20/h2-5,13,16,21H,6-11H2,1H3,(H,22,23)/t13-,16+/m0/s1
InChIKeyVTNNNNKCGBPAPE-XJKSGUPXSA-N
XLogP1.61
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfonylethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N,N-dimethyl-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethanesulfonamide
CID 67777056
(3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine;hydrate
CID 66974891
3-[(1R)-3-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine
CID 56960764
(3S)-3-[(3R)-pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenoxy]propane-1-sulfonamide
CID 140583207
(3S)-3-[(1S)-3-(benzenesulfonyl)-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine
CID 67122479
N-[3-[[(2S)-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfamoyl]phenyl]acetamide
CID 67775535
(2S)-N-benzyl-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethanesulfonamide
CID 67775295
4-[[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfamoyl]benzoic acid
CID 67774874
N-[(2R)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
CID 67774785
N-[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
CID 67777309
(3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolidine
CID 66974872
3-[(1R)-2-ethylsulfanyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine
CID 66861082

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfonylethyl]acetamide?
The IUPAC name of N-[2-[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfonylethyl]acetamide (CID 66974857) is N-[2-[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfonylethyl]acetamide.
What is the SMILES notation for N-[2-[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfonylethyl]acetamide?
The canonical SMILES for N-[2-[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfonylethyl]acetamide is CC(=O)NCCS(=O)(=O)C[C@@H](Oc1ccc(C(F)(F)F)cc1)[C@H]1CCNC1.
What is the InChIKey of N-[2-[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfonylethyl]acetamide?
The InChIKey is VTNNNNKCGBPAPE-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H23F3N2O4S/c1-12(23)22-8-9-27(24,25)11-16(13-6-7-21-10-13)26-15-4-2-14(3-5-15)17(18,19)20/h2-5,13,16,21H,6-11H2,1H3,(H,22,23)/t13-,16+/m0/s1.
What are the key properties of N-[2-[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfonylethyl]acetamide?
N-[2-[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfonylethyl]acetamide has a molecular weight of 408.44 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfonylethyl]acetamide is sourced from PubChem (CID 66974857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).