3-[(1R)-3-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine

C15H20F3NO3S — CID 56960764

IUPAC3-[(1R)-3-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine
SMILESCS(=O)(=O)CC[C@@H](Oc1ccc(C(F)(F)F)cc1)C1CCNC1
InChIInChI=1S/C15H20F3NO3S/c1-23(20,21)9-7-14(11-6-8-19-10-11)22-13-4-2-12(3-5-13)15(16,17)18/h2-5,11,14,19H,6-10H2,1H3/t11?,14-/m1/s1
InChIKeyITUHTYQZMLLAOT-SBXXRYSUSA-N
MW351.39 g/mol
LogP2.50
Rot. Bonds6

About 3-[(1R)-3-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine

3-[(1R)-3-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine (PubChem CID 56960764) has the molecular formula C15H20F3NO3S and a molecular weight of 351.39 g/mol. Its IUPAC name is 3-[(1R)-3-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine.

Molecular Properties

Compound Name3-[(1R)-3-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine
PubChem CID56960764
Molecular FormulaC15H20F3NO3S
Molecular Weight351.39 g/mol
Exact Mass351.11
IUPAC Name3-[(1R)-3-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine
SMILESCS(=O)(=O)CC[C@@H](Oc1ccc(C(F)(F)F)cc1)C1CCNC1
InChIInChI=1S/C15H20F3NO3S/c1-23(20,21)9-7-14(11-6-8-19-10-11)22-13-4-2-12(3-5-13)15(16,17)18/h2-5,11,14,19H,6-10H2,1H3/t11?,14-/m1/s1
InChIKeyITUHTYQZMLLAOT-SBXXRYSUSA-N
XLogP2.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[(3R)-pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenoxy]propane-1-sulfonamide
CID 140583207
(3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine;hydrate
CID 66974891
(3S)-3-[(1S)-3-(benzenesulfonyl)-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine
CID 67122479
(2S)-N,N-dimethyl-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethanesulfonamide
CID 67777056
(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
N-[2-[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfonylethyl]acetamide
CID 66974857
N-[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
CID 67777309
N-[(2R)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
CID 67774785
4-cyano-N-[(2S)-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
CID 67775280
(2S)-N-benzyl-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethanesulfonamide
CID 67775295
5-[(1S)-2-methylsulfonyl-1-[(3S)-pyrrolidin-3-yl]ethoxy]-2-(trifluoromethyl)pyridine
CID 66975215

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-3-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine?
The IUPAC name of 3-[(1R)-3-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine (CID 56960764) is 3-[(1R)-3-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine.
What is the SMILES notation for 3-[(1R)-3-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine?
The canonical SMILES for 3-[(1R)-3-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine is CS(=O)(=O)CC[C@@H](Oc1ccc(C(F)(F)F)cc1)C1CCNC1.
What is the InChIKey of 3-[(1R)-3-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine?
The InChIKey is ITUHTYQZMLLAOT-SBXXRYSUSA-N. The full InChI is InChI=1S/C15H20F3NO3S/c1-23(20,21)9-7-14(11-6-8-19-10-11)22-13-4-2-12(3-5-13)15(16,17)18/h2-5,11,14,19H,6-10H2,1H3/t11?,14-/m1/s1.
What are the key properties of 3-[(1R)-3-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine?
3-[(1R)-3-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine has a molecular weight of 351.39 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-3-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine is sourced from PubChem (CID 56960764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).