2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]acetamide

C28H33F4N3O5 — CID 139208356

IUPAC2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]acetamide
SMILESCCOC1CC(c2ccc(CC(=O)Nc3cc(OCCN4CCOCC4)cc(C(F)(F)F)c3)c(F)c2)CNC1=O
InChIInChI=1S/C28H33F4N3O5/c1-2-39-25-12-20(17-33-27(25)37)18-3-4-19(24(29)11-18)13-26(36)34-22-14-21(28(30,31)32)15-23(16-22)40-10-7-35-5-8-38-9-6-35/h3-4,11,14-16,20,25H,2,5-10,12-13,17H2,1H3,(H,33,37)(H,34,36)
InChIKeyPETCJASTVGRBAM-UHFFFAOYSA-N
MW567.58 g/mol
LogP3.75
Rot. Bonds10

About 2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]acetamide

2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 139208356) has the molecular formula C28H33F4N3O5 and a molecular weight of 567.58 g/mol. Its IUPAC name is 2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]acetamide
PubChem CID139208356
Molecular FormulaC28H33F4N3O5
Molecular Weight567.58 g/mol
Exact Mass567.24
IUPAC Name2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]acetamide
SMILESCCOC1CC(c2ccc(CC(=O)Nc3cc(OCCN4CCOCC4)cc(C(F)(F)F)c3)c(F)c2)CNC1=O
InChIInChI=1S/C28H33F4N3O5/c1-2-39-25-12-20(17-33-27(25)37)18-3-4-19(24(29)11-18)13-26(36)34-22-14-21(28(30,31)32)15-23(16-22)40-10-7-35-5-8-38-9-6-35/h3-4,11,14-16,20,25H,2,5-10,12-13,17H2,1H3,(H,33,37)(H,34,36)
InChIKeyPETCJASTVGRBAM-UHFFFAOYSA-N
XLogP3.75
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.58
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]acetamide (CID 139208356) is 2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]acetamide is CCOC1CC(c2ccc(CC(=O)Nc3cc(OCCN4CCOCC4)cc(C(F)(F)F)c3)c(F)c2)CNC1=O.
What is the InChIKey of 2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is PETCJASTVGRBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F4N3O5/c1-2-39-25-12-20(17-33-27(25)37)18-3-4-19(24(29)11-18)13-26(36)34-22-14-21(28(30,31)32)15-23(16-22)40-10-7-35-5-8-38-9-6-35/h3-4,11,14-16,20,25H,2,5-10,12-13,17H2,1H3,(H,33,37)(H,34,36).
What are the key properties of 2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]acetamide?
2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 567.58 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 139208356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).