[5-(hydroxymethyl)-3-methylfuran-2-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone

C16H18F3N3O3 — CID 126797647

IUPAC[5-(hydroxymethyl)-3-methylfuran-2-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone
SMILESCc1cc(CO)oc1C(=O)N1CCC(n2ccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C16H18F3N3O3/c1-10-8-12(9-23)25-14(10)15(24)21-5-2-11(3-6-21)22-7-4-13(20-22)16(17,18)19/h4,7-8,11,23H,2-3,5-6,9H2,1H3
InChIKeyRJSCTUCHEGOVHQ-UHFFFAOYSA-N
MW357.33 g/mol
LogP2.77
Rot. Bonds3

About [5-(hydroxymethyl)-3-methylfuran-2-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone

[5-(hydroxymethyl)-3-methylfuran-2-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone (PubChem CID 126797647) has the molecular formula C16H18F3N3O3 and a molecular weight of 357.33 g/mol. Its IUPAC name is [5-(hydroxymethyl)-3-methylfuran-2-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(hydroxymethyl)-3-methylfuran-2-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone
PubChem CID126797647
Molecular FormulaC16H18F3N3O3
Molecular Weight357.33 g/mol
Exact Mass357.13
IUPAC Name[5-(hydroxymethyl)-3-methylfuran-2-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone
SMILESCc1cc(CO)oc1C(=O)N1CCC(n2ccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C16H18F3N3O3/c1-10-8-12(9-23)25-14(10)15(24)21-5-2-11(3-6-21)22-7-4-13(20-22)16(17,18)19/h4,7-8,11,23H,2-3,5-6,9H2,1H3
InChIKeyRJSCTUCHEGOVHQ-UHFFFAOYSA-N
XLogP2.77
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [5-(hydroxymethyl)-3-methylfuran-2-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone 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 [5-(hydroxymethyl)-3-methylfuran-2-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone?
The IUPAC name of [5-(hydroxymethyl)-3-methylfuran-2-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone (CID 126797647) is [5-(hydroxymethyl)-3-methylfuran-2-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [5-(hydroxymethyl)-3-methylfuran-2-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for [5-(hydroxymethyl)-3-methylfuran-2-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone is Cc1cc(CO)oc1C(=O)N1CCC(n2ccc(C(F)(F)F)n2)CC1.
What is the InChIKey of [5-(hydroxymethyl)-3-methylfuran-2-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone?
The InChIKey is RJSCTUCHEGOVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O3/c1-10-8-12(9-23)25-14(10)15(24)21-5-2-11(3-6-21)22-7-4-13(20-22)16(17,18)19/h4,7-8,11,23H,2-3,5-6,9H2,1H3.
What are the key properties of [5-(hydroxymethyl)-3-methylfuran-2-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone?
[5-(hydroxymethyl)-3-methylfuran-2-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone has a molecular weight of 357.33 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxymethyl)-3-methylfuran-2-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 126797647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).