2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]ethanone

C17H22ClFN2O2 — CID 91771708

IUPAC2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1C[C@H](O)[C@@H](N2CCCCC2)C1
InChIInChI=1S/C17H22ClFN2O2/c18-13-5-4-6-14(19)12(13)9-17(23)21-10-15(16(22)11-21)20-7-2-1-3-8-20/h4-6,15-16,22H,1-3,7-11H2/t15-,16-/m0/s1
InChIKeyBTIACGLLGOQVOL-HOTGVXAUSA-N
MW340.83 g/mol
LogP2.08
Rot. Bonds3

About 2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]ethanone (PubChem CID 91771708) has the molecular formula C17H22ClFN2O2 and a molecular weight of 340.83 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]ethanone
PubChem CID91771708
Molecular FormulaC17H22ClFN2O2
Molecular Weight340.83 g/mol
Exact Mass340.14
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1C[C@H](O)[C@@H](N2CCCCC2)C1
InChIInChI=1S/C17H22ClFN2O2/c18-13-5-4-6-14(19)12(13)9-17(23)21-10-15(16(22)11-21)20-7-2-1-3-8-20/h4-6,15-16,22H,1-3,7-11H2/t15-,16-/m0/s1
InChIKeyBTIACGLLGOQVOL-HOTGVXAUSA-N
XLogP2.08
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]ethanone (CID 91771708) is 2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]ethanone is O=C(Cc1c(F)cccc1Cl)N1C[C@H](O)[C@@H](N2CCCCC2)C1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]ethanone?
The InChIKey is BTIACGLLGOQVOL-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H22ClFN2O2/c18-13-5-4-6-14(19)12(13)9-17(23)21-10-15(16(22)11-21)20-7-2-1-3-8-20/h4-6,15-16,22H,1-3,7-11H2/t15-,16-/m0/s1.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]ethanone has a molecular weight of 340.83 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 91771708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).