[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone

C17H15F3N2O2 — CID 100659503

IUPAC[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1C[C@H](O)C[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H15F3N2O2/c18-17(19,20)13-3-1-2-12(8-13)15-9-14(23)10-22(15)16(24)11-4-6-21-7-5-11/h1-8,14-15,23H,9-10H2/t14-,15+/m1/s1
InChIKeyJXWSWCGMYXOHRN-CABCVRRESA-N
MW336.31 g/mol
LogP3.05
Rot. Bonds2

About [(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone

[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone (PubChem CID 100659503) has the molecular formula C17H15F3N2O2 and a molecular weight of 336.31 g/mol. Its IUPAC name is [(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
PubChem CID100659503
Molecular FormulaC17H15F3N2O2
Molecular Weight336.31 g/mol
Exact Mass336.11
IUPAC Name[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1C[C@H](O)C[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H15F3N2O2/c18-17(19,20)13-3-1-2-12(8-13)15-9-14(23)10-22(15)16(24)11-4-6-21-7-5-11/h1-8,14-15,23H,9-10H2/t14-,15+/m1/s1
InChIKeyJXWSWCGMYXOHRN-CABCVRRESA-N
XLogP3.05
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 100659421
(3-aminopyrazin-2-yl)-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 99602626
[4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(4-methylpyrimidin-2-yl)methanone
CID 167881388
[(2S,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(3-methyltriazol-4-yl)methanone
CID 100696172
[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 97159209
[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 100659637
(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-dimethylpyrazol-4-yl)-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 99600988
[(2S,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 100663465
(2,4-dimethyl-1,3-oxazol-5-yl)-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 129372801
(1,3-dimethylpyrrol-2-yl)-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 129400519

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone (CID 100659503) is [(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1C[C@H](O)C[C@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of [(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone?
The InChIKey is JXWSWCGMYXOHRN-CABCVRRESA-N. The full InChI is InChI=1S/C17H15F3N2O2/c18-17(19,20)13-3-1-2-12(8-13)15-9-14(23)10-22(15)16(24)11-4-6-21-7-5-11/h1-8,14-15,23H,9-10H2/t14-,15+/m1/s1.
What are the key properties of [(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone?
[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 336.31 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 100659503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).