3-phenylsulfanyl-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]propan-1-one

C19H19F3N2O2S — CID 91815788

IUPAC3-phenylsulfanyl-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCSc1ccccc1)N1CCC(Oc2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C19H19F3N2O2S/c20-19(21,22)14-6-9-23-17(12-14)26-15-7-10-24(13-15)18(25)8-11-27-16-4-2-1-3-5-16/h1-6,9,12,15H,7-8,10-11,13H2
InChIKeyCQYDVFFGNFPSDV-UHFFFAOYSA-N
MW396.43 g/mol
LogP4.26
Rot. Bonds6

About 3-phenylsulfanyl-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]propan-1-one

3-phenylsulfanyl-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]propan-1-one (PubChem CID 91815788) has the molecular formula C19H19F3N2O2S and a molecular weight of 396.43 g/mol. Its IUPAC name is 3-phenylsulfanyl-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-phenylsulfanyl-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]propan-1-one
PubChem CID91815788
Molecular FormulaC19H19F3N2O2S
Molecular Weight396.43 g/mol
Exact Mass396.11
IUPAC Name3-phenylsulfanyl-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCSc1ccccc1)N1CCC(Oc2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C19H19F3N2O2S/c20-19(21,22)14-6-9-23-17(12-14)26-15-7-10-24(13-15)18(25)8-11-27-16-4-2-1-3-5-16/h1-6,9,12,15H,7-8,10-11,13H2
InChIKeyCQYDVFFGNFPSDV-UHFFFAOYSA-N
XLogP4.26
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone
CID 117054478
ethyl 4-oxo-4-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]butanoate
CID 91625429
1-[3-(2-methylpyrimidin-4-yl)oxypyrrolidin-1-yl]-3-phenylsulfanylpropan-1-one
CID 126852340
2-naphthalen-1-yl-1-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone
CID 100737650
2-(1H-indol-3-ylsulfanyl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone
CID 91815800
pyrimidin-2-yl-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 100738519
phenyl-[2-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carbonyl]phenyl]methanone
CID 91625422
(3R)-N-tert-butyl-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxamide
CID 100738596
furan-2-yl-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 100737713
oxan-4-yl-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 91815793
(4-tert-butylphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 91625430
(3-bromophenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 91625432

Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyl-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-phenylsulfanyl-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]propan-1-one (CID 91815788) is 3-phenylsulfanyl-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-phenylsulfanyl-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-phenylsulfanyl-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]propan-1-one is O=C(CCSc1ccccc1)N1CCC(Oc2cc(C(F)(F)F)ccn2)C1.
What is the InChIKey of 3-phenylsulfanyl-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]propan-1-one?
The InChIKey is CQYDVFFGNFPSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O2S/c20-19(21,22)14-6-9-23-17(12-14)26-15-7-10-24(13-15)18(25)8-11-27-16-4-2-1-3-5-16/h1-6,9,12,15H,7-8,10-11,13H2.
What are the key properties of 3-phenylsulfanyl-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]propan-1-one?
3-phenylsulfanyl-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]propan-1-one has a molecular weight of 396.43 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 91815788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).