2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[1-methyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]acetamide

C23H28F4N4O3 — CID 139208357

IUPAC2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[1-methyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]acetamide
SMILESCCOC1CC(c2ccc(CC(=O)Nc3cc(C(C)(C)C(F)(F)F)nn3C)c(F)c2)CNC1=O
InChIInChI=1S/C23H28F4N4O3/c1-5-34-17-9-15(12-28-21(17)33)13-6-7-14(16(24)8-13)10-20(32)29-19-11-18(30-31(19)4)22(2,3)23(25,26)27/h6-8,11,15,17H,5,9-10,12H2,1-4H3,(H,28,33)(H,29,32)
InChIKeyDQTSNRLQOXMZOW-UHFFFAOYSA-N
MW484.49 g/mol
LogP3.59
Rot. Bonds7

About 2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[1-methyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]acetamide

2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[1-methyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]acetamide (PubChem CID 139208357) has the molecular formula C23H28F4N4O3 and a molecular weight of 484.49 g/mol. Its IUPAC name is 2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[1-methyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[1-methyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]acetamide
PubChem CID139208357
Molecular FormulaC23H28F4N4O3
Molecular Weight484.49 g/mol
Exact Mass484.21
IUPAC Name2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[1-methyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]acetamide
SMILESCCOC1CC(c2ccc(CC(=O)Nc3cc(C(C)(C)C(F)(F)F)nn3C)c(F)c2)CNC1=O
InChIInChI=1S/C23H28F4N4O3/c1-5-34-17-9-15(12-28-21(17)33)13-6-7-14(16(24)8-13)10-20(32)29-19-11-18(30-31(19)4)22(2,3)23(25,26)27/h6-8,11,15,17H,5,9-10,12H2,1-4H3,(H,28,33)(H,29,32)
InChIKeyDQTSNRLQOXMZOW-UHFFFAOYSA-N
XLogP3.59
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[1-methyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[1-methyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]acetamide?
The IUPAC name of 2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[1-methyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]acetamide (CID 139208357) is 2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[1-methyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[1-methyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]acetamide?
The canonical SMILES for 2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[1-methyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]acetamide is CCOC1CC(c2ccc(CC(=O)Nc3cc(C(C)(C)C(F)(F)F)nn3C)c(F)c2)CNC1=O.
What is the InChIKey of 2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[1-methyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]acetamide?
The InChIKey is DQTSNRLQOXMZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F4N4O3/c1-5-34-17-9-15(12-28-21(17)33)13-6-7-14(16(24)8-13)10-20(32)29-19-11-18(30-31(19)4)22(2,3)23(25,26)27/h6-8,11,15,17H,5,9-10,12H2,1-4H3,(H,28,33)(H,29,32).
What are the key properties of 2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[1-methyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]acetamide?
2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[1-methyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]acetamide has a molecular weight of 484.49 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[1-methyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 139208357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).