4,4,4-trifluoro-1-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one

C16H18F3N3OS — CID 56946369

IUPAC4,4,4-trifluoro-1-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC(c2cc(-c3cccs3)n[nH]2)CC1
InChIInChI=1S/C16H18F3N3OS/c17-16(18,19)6-3-15(23)22-7-4-11(5-8-22)12-10-13(21-20-12)14-2-1-9-24-14/h1-2,9-11H,3-8H2,(H,20,21)
InChIKeyQSUMSPVJQLDSJK-UHFFFAOYSA-N
MW357.40 g/mol
LogP4.19
Rot. Bonds4

About 4,4,4-trifluoro-1-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one

4,4,4-trifluoro-1-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one (PubChem CID 56946369) has the molecular formula C16H18F3N3OS and a molecular weight of 357.40 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one
PubChem CID56946369
Molecular FormulaC16H18F3N3OS
Molecular Weight357.40 g/mol
Exact Mass357.11
IUPAC Name4,4,4-trifluoro-1-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC(c2cc(-c3cccs3)n[nH]2)CC1
InChIInChI=1S/C16H18F3N3OS/c17-16(18,19)6-3-15(23)22-7-4-11(5-8-22)12-10-13(21-20-12)14-2-1-9-24-14/h1-2,9-11H,3-8H2,(H,20,21)
InChIKeyQSUMSPVJQLDSJK-UHFFFAOYSA-N
XLogP4.19
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4,4,4-trifluoro-1-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one 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 4,4,4-trifluoro-1-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one (CID 56946369) is 4,4,4-trifluoro-1-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one is O=C(CCC(F)(F)F)N1CCC(c2cc(-c3cccs3)n[nH]2)CC1.
What is the InChIKey of 4,4,4-trifluoro-1-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one?
The InChIKey is QSUMSPVJQLDSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3OS/c17-16(18,19)6-3-15(23)22-7-4-11(5-8-22)12-10-13(21-20-12)14-2-1-9-24-14/h1-2,9-11H,3-8H2,(H,20,21).
What are the key properties of 4,4,4-trifluoro-1-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one has a molecular weight of 357.40 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[4-(3-thiophen-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 56946369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).