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

C23H21F7N2O3 — CID 139208343

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]acetamide
SMILESCCOC1CC(c2ccc(CC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(F)c2)CNC1=O
InChIInChI=1S/C23H21F7N2O3/c1-2-35-19-6-14(11-31-21(19)34)12-3-4-13(18(24)5-12)7-20(33)32-17-9-15(22(25,26)27)8-16(10-17)23(28,29)30/h3-5,8-10,14,19H,2,6-7,11H2,1H3,(H,31,34)(H,32,33)
InChIKeyFEPFACFZXFHEOT-UHFFFAOYSA-N
MW506.42 g/mol
LogP5.05
Rot. Bonds6

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

N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]acetamide (PubChem CID 139208343) has the molecular formula C23H21F7N2O3 and a molecular weight of 506.42 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]acetamide
PubChem CID139208343
Molecular FormulaC23H21F7N2O3
Molecular Weight506.42 g/mol
Exact Mass506.14
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]acetamide
SMILESCCOC1CC(c2ccc(CC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(F)c2)CNC1=O
InChIInChI=1S/C23H21F7N2O3/c1-2-35-19-6-14(11-31-21(19)34)12-3-4-13(18(24)5-12)7-20(33)32-17-9-15(22(25,26)27)8-16(10-17)23(28,29)30/h3-5,8-10,14,19H,2,6-7,11H2,1H3,(H,31,34)(H,32,33)
InChIKeyFEPFACFZXFHEOT-UHFFFAOYSA-N
XLogP5.05
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.42
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]acetamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]acetamide (CID 139208343) is N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]acetamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]acetamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]acetamide is CCOC1CC(c2ccc(CC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(F)c2)CNC1=O.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]acetamide?
The InChIKey is FEPFACFZXFHEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F7N2O3/c1-2-35-19-6-14(11-31-21(19)34)12-3-4-13(18(24)5-12)7-20(33)32-17-9-15(22(25,26)27)8-16(10-17)23(28,29)30/h3-5,8-10,14,19H,2,6-7,11H2,1H3,(H,31,34)(H,32,33).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]acetamide?
N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]acetamide has a molecular weight of 506.42 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(5-ethoxy-6-oxopiperidin-3-yl)-2-fluorophenyl]acetamide is sourced from PubChem (CID 139208343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).