[4-fluoro-3-(propan-2-yloxymethyl)phenyl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone

C19H24FN3O2 — CID 95779744

IUPAC[4-fluoro-3-(propan-2-yloxymethyl)phenyl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
SMILESCC(C)OCc1cc(C(=O)N2CCC[C@H](c3ccn[nH]3)C2)ccc1F
InChIInChI=1S/C19H24FN3O2/c1-13(2)25-12-16-10-14(5-6-17(16)20)19(24)23-9-3-4-15(11-23)18-7-8-21-22-18/h5-8,10,13,15H,3-4,9,11-12H2,1-2H3,(H,21,22)/t15-/m0/s1
InChIKeyPPBDBONLPUOIPP-HNNXBMFYSA-N
MW345.42 g/mol
LogP3.49
Rot. Bonds5

About [4-fluoro-3-(propan-2-yloxymethyl)phenyl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone

[4-fluoro-3-(propan-2-yloxymethyl)phenyl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone (PubChem CID 95779744) has the molecular formula C19H24FN3O2 and a molecular weight of 345.42 g/mol. Its IUPAC name is [4-fluoro-3-(propan-2-yloxymethyl)phenyl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-fluoro-3-(propan-2-yloxymethyl)phenyl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
PubChem CID95779744
Molecular FormulaC19H24FN3O2
Molecular Weight345.42 g/mol
Exact Mass345.19
IUPAC Name[4-fluoro-3-(propan-2-yloxymethyl)phenyl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
SMILESCC(C)OCc1cc(C(=O)N2CCC[C@H](c3ccn[nH]3)C2)ccc1F
InChIInChI=1S/C19H24FN3O2/c1-13(2)25-12-16-10-14(5-6-17(16)20)19(24)23-9-3-4-15(11-23)18-7-8-21-22-18/h5-8,10,13,15H,3-4,9,11-12H2,1-2H3,(H,21,22)/t15-/m0/s1
InChIKeyPPBDBONLPUOIPP-HNNXBMFYSA-N
XLogP3.49
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-(propan-2-yloxymethyl)phenyl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of [4-fluoro-3-(propan-2-yloxymethyl)phenyl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone (CID 95779744) is [4-fluoro-3-(propan-2-yloxymethyl)phenyl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-fluoro-3-(propan-2-yloxymethyl)phenyl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for [4-fluoro-3-(propan-2-yloxymethyl)phenyl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone is CC(C)OCc1cc(C(=O)N2CCC[C@H](c3ccn[nH]3)C2)ccc1F.
What is the InChIKey of [4-fluoro-3-(propan-2-yloxymethyl)phenyl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is PPBDBONLPUOIPP-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24FN3O2/c1-13(2)25-12-16-10-14(5-6-17(16)20)19(24)23-9-3-4-15(11-23)18-7-8-21-22-18/h5-8,10,13,15H,3-4,9,11-12H2,1-2H3,(H,21,22)/t15-/m0/s1.
What are the key properties of [4-fluoro-3-(propan-2-yloxymethyl)phenyl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
[4-fluoro-3-(propan-2-yloxymethyl)phenyl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 345.42 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(propan-2-yloxymethyl)phenyl]-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 95779744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).