(3S)-3-[(1S)-3-(benzenesulfonyl)-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine

C20H22F3NO3S — CID 67122479

IUPAC(3S)-3-[(1S)-3-(benzenesulfonyl)-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine
SMILESO=S(=O)(CC[C@H](Oc1ccc(C(F)(F)F)cc1)[C@H]1CCNC1)c1ccccc1
InChIInChI=1S/C20H22F3NO3S/c21-20(22,23)16-6-8-17(9-7-16)27-19(15-10-12-24-14-15)11-13-28(25,26)18-4-2-1-3-5-18/h1-9,15,19,24H,10-14H2/t15-,19-/m0/s1
InChIKeyYWBMUWYNFSCHRA-KXBFYZLASA-N
MW413.46 g/mol
LogP3.93
Rot. Bonds7

About (3S)-3-[(1S)-3-(benzenesulfonyl)-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine

(3S)-3-[(1S)-3-(benzenesulfonyl)-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine (PubChem CID 67122479) has the molecular formula C20H22F3NO3S and a molecular weight of 413.46 g/mol. Its IUPAC name is (3S)-3-[(1S)-3-(benzenesulfonyl)-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[(1S)-3-(benzenesulfonyl)-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine
PubChem CID67122479
Molecular FormulaC20H22F3NO3S
Molecular Weight413.46 g/mol
Exact Mass413.13
IUPAC Name(3S)-3-[(1S)-3-(benzenesulfonyl)-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine
SMILESO=S(=O)(CC[C@H](Oc1ccc(C(F)(F)F)cc1)[C@H]1CCNC1)c1ccccc1
InChIInChI=1S/C20H22F3NO3S/c21-20(22,23)16-6-8-17(9-7-16)27-19(15-10-12-24-14-15)11-13-28(25,26)18-4-2-1-3-5-18/h1-9,15,19,24H,10-14H2/t15-,19-/m0/s1
InChIKeyYWBMUWYNFSCHRA-KXBFYZLASA-N
XLogP3.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
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-(trifluoromethyl)phenoxy]ethyl]pyrrolidine;hydrate
CID 66974891
(2S)-N-benzyl-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethanesulfonamide
CID 67775295
(2S)-N,N-dimethyl-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethanesulfonamide
CID 67777056
4-[[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfamoyl]benzoic acid
CID 67774874
N-[2-[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfonylethyl]acetamide
CID 66974857
N-[3-[[(2S)-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfamoyl]phenyl]acetamide
CID 67775535
4-cyano-N-[(2S)-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
CID 67775280
3-[(1R)-2-ethylsulfanyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine
CID 66861082

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-3-(benzenesulfonyl)-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine?
The IUPAC name of (3S)-3-[(1S)-3-(benzenesulfonyl)-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine (CID 67122479) is (3S)-3-[(1S)-3-(benzenesulfonyl)-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[(1S)-3-(benzenesulfonyl)-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine?
The canonical SMILES for (3S)-3-[(1S)-3-(benzenesulfonyl)-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine is O=S(=O)(CC[C@H](Oc1ccc(C(F)(F)F)cc1)[C@H]1CCNC1)c1ccccc1.
What is the InChIKey of (3S)-3-[(1S)-3-(benzenesulfonyl)-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine?
The InChIKey is YWBMUWYNFSCHRA-KXBFYZLASA-N. The full InChI is InChI=1S/C20H22F3NO3S/c21-20(22,23)16-6-8-17(9-7-16)27-19(15-10-12-24-14-15)11-13-28(25,26)18-4-2-1-3-5-18/h1-9,15,19,24H,10-14H2/t15-,19-/m0/s1.
What are the key properties of (3S)-3-[(1S)-3-(benzenesulfonyl)-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine?
(3S)-3-[(1S)-3-(benzenesulfonyl)-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine has a molecular weight of 413.46 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-3-(benzenesulfonyl)-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine is sourced from PubChem (CID 67122479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).