[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone

C17H15F3N2O3 — CID 97241343

IUPAC[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
SMILESO=C(c1cccc[n+]1[O-])N1C[C@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H15F3N2O3/c18-17(19,20)12-5-3-4-11(8-12)15-9-13(23)10-21(15)16(24)14-6-1-2-7-22(14)25/h1-8,13,15,23H,9-10H2/t13-,15-/m1/s1
InChIKeyKHHBVSDLFDCERC-UKRRQHHQSA-N
MW352.31 g/mol
LogP2.29
Rot. Bonds2

About [(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone

[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone (PubChem CID 97241343) has the molecular formula C17H15F3N2O3 and a molecular weight of 352.31 g/mol. Its IUPAC name is [(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone.

Molecular Properties

Compound Name[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
PubChem CID97241343
Molecular FormulaC17H15F3N2O3
Molecular Weight352.31 g/mol
Exact Mass352.10
IUPAC Name[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
SMILESO=C(c1cccc[n+]1[O-])N1C[C@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H15F3N2O3/c18-17(19,20)12-5-3-4-11(8-12)15-9-13(23)10-21(15)16(24)14-6-1-2-7-22(14)25/h1-8,13,15,23H,9-10H2/t13-,15-/m1/s1
InChIKeyKHHBVSDLFDCERC-UKRRQHHQSA-N
XLogP2.29
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 100659421
[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 100659637
[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 100659503
(1,5-dimethylpyrrol-2-yl)-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 129397989
(1,5-dimethylpyrrol-2-yl)-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 129397988
(1,3-dimethylpyrrol-2-yl)-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 129400519
[(2S,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(3-methyltriazol-4-yl)methanone
CID 100696172
(1,3-dimethylpyrazol-4-yl)-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 99600988
[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 129372817
[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 97159209
(3-aminopyrazin-2-yl)-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 99602626
1-[3-[4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]azetidin-1-yl]ethanone
CID 128963890

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone?
The IUPAC name of [(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone (CID 97241343) is [(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone.
What is the SMILES notation for [(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone?
The canonical SMILES for [(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone is O=C(c1cccc[n+]1[O-])N1C[C@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of [(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone?
The InChIKey is KHHBVSDLFDCERC-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H15F3N2O3/c18-17(19,20)12-5-3-4-11(8-12)15-9-13(23)10-21(15)16(24)14-6-1-2-7-22(14)25/h1-8,13,15,23H,9-10H2/t13-,15-/m1/s1.
What are the key properties of [(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone?
[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone has a molecular weight of 352.31 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone is sourced from PubChem (CID 97241343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).