2-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxo-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]acetamide

C17H19F3N4O2S — CID 167967615

IUPAC2-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxo-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]acetamide
SMILESCn1cc(C2CCCCN2C(=O)C(=O)NCc2cc(C(F)(F)F)cs2)cn1
InChIInChI=1S/C17H19F3N4O2S/c1-23-9-11(7-22-23)14-4-2-3-5-24(14)16(26)15(25)21-8-13-6-12(10-27-13)17(18,19)20/h6-7,9-10,14H,2-5,8H2,1H3,(H,21,25)
InChIKeyOBKASGIZVRWPRL-UHFFFAOYSA-N
MW400.43 g/mol
LogP2.87
Rot. Bonds3

About 2-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxo-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]acetamide

2-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxo-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]acetamide (PubChem CID 167967615) has the molecular formula C17H19F3N4O2S and a molecular weight of 400.43 g/mol. Its IUPAC name is 2-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxo-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxo-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]acetamide
PubChem CID167967615
Molecular FormulaC17H19F3N4O2S
Molecular Weight400.43 g/mol
Exact Mass400.12
IUPAC Name2-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxo-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]acetamide
SMILESCn1cc(C2CCCCN2C(=O)C(=O)NCc2cc(C(F)(F)F)cs2)cn1
InChIInChI=1S/C17H19F3N4O2S/c1-23-9-11(7-22-23)14-4-2-3-5-24(14)16(26)15(25)21-8-13-6-12(10-27-13)17(18,19)20/h6-7,9-10,14H,2-5,8H2,1H3,(H,21,25)
InChIKeyOBKASGIZVRWPRL-UHFFFAOYSA-N
XLogP2.87
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxo-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]acetamide?
The IUPAC name of 2-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxo-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]acetamide (CID 167967615) is 2-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxo-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxo-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]acetamide?
The canonical SMILES for 2-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxo-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]acetamide is Cn1cc(C2CCCCN2C(=O)C(=O)NCc2cc(C(F)(F)F)cs2)cn1.
What is the InChIKey of 2-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxo-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]acetamide?
The InChIKey is OBKASGIZVRWPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O2S/c1-23-9-11(7-22-23)14-4-2-3-5-24(14)16(26)15(25)21-8-13-6-12(10-27-13)17(18,19)20/h6-7,9-10,14H,2-5,8H2,1H3,(H,21,25).
What are the key properties of 2-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxo-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]acetamide?
2-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxo-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]acetamide has a molecular weight of 400.43 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-oxo-N-[[4-(trifluoromethyl)thiophen-2-yl]methyl]acetamide is sourced from PubChem (CID 167967615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).