[4-(2-fluoro-6-methylphenyl)-4-hydroxypiperidin-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone

C20H20FN3O2S — CID 51036732

IUPAC[4-(2-fluoro-6-methylphenyl)-4-hydroxypiperidin-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone
SMILESCc1cccc(F)c1C1(O)CCN(C(=O)c2csc(-c3cn[nH]c3)c2)CC1
InChIInChI=1S/C20H20FN3O2S/c1-13-3-2-4-16(21)18(13)20(26)5-7-24(8-6-20)19(25)14-9-17(27-12-14)15-10-22-23-11-15/h2-4,9-12,26H,5-8H2,1H3,(H,22,23)
InChIKeyZTRWQOJPMXZXSA-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.71
Rot. Bonds3

About [4-(2-fluoro-6-methylphenyl)-4-hydroxypiperidin-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone

[4-(2-fluoro-6-methylphenyl)-4-hydroxypiperidin-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone (PubChem CID 51036732) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is [4-(2-fluoro-6-methylphenyl)-4-hydroxypiperidin-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone.

Molecular Properties

Compound Name[4-(2-fluoro-6-methylphenyl)-4-hydroxypiperidin-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone
PubChem CID51036732
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC Name[4-(2-fluoro-6-methylphenyl)-4-hydroxypiperidin-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone
SMILESCc1cccc(F)c1C1(O)CCN(C(=O)c2csc(-c3cn[nH]c3)c2)CC1
InChIInChI=1S/C20H20FN3O2S/c1-13-3-2-4-16(21)18(13)20(26)5-7-24(8-6-20)19(25)14-9-17(27-12-14)15-10-22-23-11-15/h2-4,9-12,26H,5-8H2,1H3,(H,22,23)
InChIKeyZTRWQOJPMXZXSA-UHFFFAOYSA-N
XLogP3.71
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(2-fluoro-6-methylphenyl)-4-hydroxypiperidin-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone?
The IUPAC name of [4-(2-fluoro-6-methylphenyl)-4-hydroxypiperidin-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone (CID 51036732) is [4-(2-fluoro-6-methylphenyl)-4-hydroxypiperidin-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone.
What is the SMILES notation for [4-(2-fluoro-6-methylphenyl)-4-hydroxypiperidin-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone?
The canonical SMILES for [4-(2-fluoro-6-methylphenyl)-4-hydroxypiperidin-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone is Cc1cccc(F)c1C1(O)CCN(C(=O)c2csc(-c3cn[nH]c3)c2)CC1.
What is the InChIKey of [4-(2-fluoro-6-methylphenyl)-4-hydroxypiperidin-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone?
The InChIKey is ZTRWQOJPMXZXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c1-13-3-2-4-16(21)18(13)20(26)5-7-24(8-6-20)19(25)14-9-17(27-12-14)15-10-22-23-11-15/h2-4,9-12,26H,5-8H2,1H3,(H,22,23).
What are the key properties of [4-(2-fluoro-6-methylphenyl)-4-hydroxypiperidin-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone?
[4-(2-fluoro-6-methylphenyl)-4-hydroxypiperidin-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone has a molecular weight of 385.46 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluoro-6-methylphenyl)-4-hydroxypiperidin-1-yl]-[5-(1H-pyrazol-4-yl)thiophen-3-yl]methanone is sourced from PubChem (CID 51036732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).