1-[4-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]ethanone

C18H23FN2O2 — CID 154801557

IUPAC1-[4-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]ethanone
SMILESCN1C[C@@H](CC(=O)N2CC=C(c3cccc(F)c3)CC2)[C@H](O)C1
InChIInChI=1S/C18H23FN2O2/c1-20-11-15(17(22)12-20)10-18(23)21-7-5-13(6-8-21)14-3-2-4-16(19)9-14/h2-5,9,15,17,22H,6-8,10-12H2,1H3/t15-,17-/m1/s1
InChIKeyMCTBHXBKJOLJKK-NVXWUHKLSA-N
MW318.39 g/mol
LogP1.75
Rot. Bonds3

About 1-[4-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]ethanone

1-[4-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]ethanone (PubChem CID 154801557) has the molecular formula C18H23FN2O2 and a molecular weight of 318.39 g/mol. Its IUPAC name is 1-[4-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]ethanone
PubChem CID154801557
Molecular FormulaC18H23FN2O2
Molecular Weight318.39 g/mol
Exact Mass318.17
IUPAC Name1-[4-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]ethanone
SMILESCN1C[C@@H](CC(=O)N2CC=C(c3cccc(F)c3)CC2)[C@H](O)C1
InChIInChI=1S/C18H23FN2O2/c1-20-11-15(17(22)12-20)10-18(23)21-7-5-13(6-8-21)14-3-2-4-16(19)9-14/h2-5,9,15,17,22H,6-8,10-12H2,1H3/t15-,17-/m1/s1
InChIKeyMCTBHXBKJOLJKK-NVXWUHKLSA-N
XLogP1.75
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 154320676
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] acetate
CID 140988563
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2,6-difluorobenzoate
CID 9203305
4-(3-methylsulfanylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 22397819
2-(2-methoxyethylamino)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 78912525
2-(3-methoxyphenyl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 38167963
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2-(2-chloro-4-fluorophenoxy)acetate
CID 8565655
(5R)-5-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 97121739
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2,3-dimethylbenzoate
CID 9079467
1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(3R)-morpholin-3-yl]ethanone
CID 95720133
3-amino-3-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 64685858
1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-hydroxy-4-methylpentan-1-one
CID 177042462

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]ethanone?
The IUPAC name of 1-[4-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]ethanone (CID 154801557) is 1-[4-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]ethanone.
What is the SMILES notation for 1-[4-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]ethanone?
The canonical SMILES for 1-[4-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]ethanone is CN1C[C@@H](CC(=O)N2CC=C(c3cccc(F)c3)CC2)[C@H](O)C1.
What is the InChIKey of 1-[4-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]ethanone?
The InChIKey is MCTBHXBKJOLJKK-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H23FN2O2/c1-20-11-15(17(22)12-20)10-18(23)21-7-5-13(6-8-21)14-3-2-4-16(19)9-14/h2-5,9,15,17,22H,6-8,10-12H2,1H3/t15-,17-/m1/s1.
What are the key properties of 1-[4-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]ethanone?
1-[4-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]ethanone has a molecular weight of 318.39 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(3R,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]ethanone is sourced from PubChem (CID 154801557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).