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

C16H19F3N2O2 — CID 129471274

IUPAC1-(azetidin-1-yl)-2-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone
SMILESO=C(CN1C[C@@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1)N1CCC1
InChIInChI=1S/C16H19F3N2O2/c17-16(18,19)12-4-1-3-11(7-12)14-8-13(22)9-21(14)10-15(23)20-5-2-6-20/h1,3-4,7,13-14,22H,2,5-6,8-10H2/t13-,14+/m0/s1
InChIKeyZTPZCBCJAWVFTB-UONOGXRCSA-N
MW328.33 g/mol
LogP2.05
Rot. Bonds3

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

1-(azetidin-1-yl)-2-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone (PubChem CID 129471274) has the molecular formula C16H19F3N2O2 and a molecular weight of 328.33 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone
PubChem CID129471274
Molecular FormulaC16H19F3N2O2
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC Name1-(azetidin-1-yl)-2-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone
SMILESO=C(CN1C[C@@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1)N1CCC1
InChIInChI=1S/C16H19F3N2O2/c17-16(18,19)12-4-1-3-11(7-12)14-8-13(22)9-21(14)10-15(23)20-5-2-6-20/h1,3-4,7,13-14,22H,2,5-6,8-10H2/t13-,14+/m0/s1
InChIKeyZTPZCBCJAWVFTB-UONOGXRCSA-N
XLogP2.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(azetidin-1-yl)-2-[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 128965750
2-[4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N,N-dimethylacetamide
CID 128978262
N-cyclopropyl-2-[(2S,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]acetamide
CID 99715090
N-ethyl-2-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]acetamide
CID 129425322
N-cyclopropyl-2-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]acetamide
CID 99715091
N-ethyl-2-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-methylacetamide
CID 129447306
2-[(2R,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone
CID 100736817
(3S,5S)-1-(pyrimidin-5-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129398116
(3R,5R)-1-(pyridin-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 125135716
(3R,5R)-1-[(2-methylpyrazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129372706
1-methylsulfonyl-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 128963640
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 1-(azetidin-1-yl)-2-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-(azetidin-1-yl)-2-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone (CID 129471274) is 1-(azetidin-1-yl)-2-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-(azetidin-1-yl)-2-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-(azetidin-1-yl)-2-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone is O=C(CN1C[C@@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1)N1CCC1.
What is the InChIKey of 1-(azetidin-1-yl)-2-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone?
The InChIKey is ZTPZCBCJAWVFTB-UONOGXRCSA-N. The full InChI is InChI=1S/C16H19F3N2O2/c17-16(18,19)12-4-1-3-11(7-12)14-8-13(22)9-21(14)10-15(23)20-5-2-6-20/h1,3-4,7,13-14,22H,2,5-6,8-10H2/t13-,14+/m0/s1.
What are the key properties of 1-(azetidin-1-yl)-2-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone?
1-(azetidin-1-yl)-2-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone has a molecular weight of 328.33 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 129471274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).