[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone

C16H14F3NO2S — CID 125140177

IUPAC[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1C[C@@H](O)C[C@@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C16H14F3NO2S/c17-16(18,19)12-5-2-1-4-11(12)13-8-10(21)9-20(13)15(22)14-6-3-7-23-14/h1-7,10,13,21H,8-9H2/t10-,13+/m0/s1
InChIKeyYEWGGPBIMZTDOF-GXFFZTMASA-N
MW341.35 g/mol
LogP3.71
Rot. Bonds2

About [(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone

[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 125140177) has the molecular formula C16H14F3NO2S and a molecular weight of 341.35 g/mol. Its IUPAC name is [(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
PubChem CID125140177
Molecular FormulaC16H14F3NO2S
Molecular Weight341.35 g/mol
Exact Mass341.07
IUPAC Name[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1C[C@@H](O)C[C@@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C16H14F3NO2S/c17-16(18,19)12-5-2-1-4-11(12)13-8-10(21)9-20(13)15(22)14-6-3-7-23-14/h1-7,10,13,21H,8-9H2/t10-,13+/m0/s1
InChIKeyYEWGGPBIMZTDOF-GXFFZTMASA-N
XLogP3.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-1-[(2R,4R)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone
CID 129480071
[(2S,4R)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 124738822
[(2S,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 124738824
[(2S,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-pyridazin-4-ylmethanone
CID 100620379
(1,5-dimethylpyrrol-2-yl)-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 100618388
[4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 128963952
(5-fluoro-3-pyridinyl)-[(2S,4R)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 129479989
[4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(3-methyl-1H-pyrrol-2-yl)methanone
CID 128989882
[(2S,4R)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(3-methyl-1H-pyrrol-2-yl)methanone
CID 129480321
4-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 129480013
(4-chloro-1H-pyrrol-2-yl)-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 129480024
[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 100619384

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone (CID 125140177) is [(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1C[C@@H](O)C[C@@H]1c1ccccc1C(F)(F)F.
What is the InChIKey of [(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is YEWGGPBIMZTDOF-GXFFZTMASA-N. The full InChI is InChI=1S/C16H14F3NO2S/c17-16(18,19)12-5-2-1-4-11(12)13-8-10(21)9-20(13)15(22)14-6-3-7-23-14/h1-7,10,13,21H,8-9H2/t10-,13+/m0/s1.
What are the key properties of [(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 341.35 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 125140177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).