[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone

C18H21F2N3O — CID 42415250

IUPAC[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1CCC[C@@H](CCc2ccc(F)cc2F)C1
InChIInChI=1S/C18H21F2N3O/c1-22-17(8-9-21-22)18(24)23-10-2-3-13(12-23)4-5-14-6-7-15(19)11-16(14)20/h6-9,11,13H,2-5,10,12H2,1H3/t13-/m0/s1
InChIKeyOLXDBFUBDWHXDH-ZDUSSCGKSA-N
MW333.38 g/mol
LogP3.18
Rot. Bonds4

About [(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone

[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 42415250) has the molecular formula C18H21F2N3O and a molecular weight of 333.38 g/mol. Its IUPAC name is [(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID42415250
Molecular FormulaC18H21F2N3O
Molecular Weight333.38 g/mol
Exact Mass333.17
IUPAC Name[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1CCC[C@@H](CCc2ccc(F)cc2F)C1
InChIInChI=1S/C18H21F2N3O/c1-22-17(8-9-21-22)18(24)23-10-2-3-13(12-23)4-5-14-6-7-15(19)11-16(14)20/h6-9,11,13H,2-5,10,12H2,1H3/t13-/m0/s1
InChIKeyOLXDBFUBDWHXDH-ZDUSSCGKSA-N
XLogP3.18
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 42459967
[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
CID 95525051
[(3R)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 25374189
1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-hydroxyethanone
CID 95550338
3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 26402578
[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 95553293
1-[5-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone
CID 25285737
[3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-(2-propylpyrazol-3-yl)methanone
CID 56861522
N-[2-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 45235185
1-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56880670
3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1,5,6-trimethylpyridin-2-one
CID 95551687
2-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile
CID 95532328

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of [(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone (CID 42415250) is [(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone is Cn1nccc1C(=O)N1CCC[C@@H](CCc2ccc(F)cc2F)C1.
What is the InChIKey of [(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is OLXDBFUBDWHXDH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21F2N3O/c1-22-17(8-9-21-22)18(24)23-10-2-3-13(12-23)4-5-14-6-7-15(19)11-16(14)20/h6-9,11,13H,2-5,10,12H2,1H3/t13-/m0/s1.
What are the key properties of [(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 333.38 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 42415250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).