2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]acetamide

C22H21F6N3O3 — CID 22393896

IUPAC2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]acetamide
SMILESNC(=O)CN1CC(=O)NC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C22H21F6N3O3/c23-21(24,25)15-6-13(7-16(8-15)22(26,27)28)11-34-12-17-20(14-4-2-1-3-5-14)31(9-18(29)32)10-19(33)30-17/h1-8,17,20H,9-12H2,(H2,29,32)(H,30,33)
InChIKeyKZVAEEIRXJMXJP-UHFFFAOYSA-N
MW489.42 g/mol
LogP3.27
Rot. Bonds7

About 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]acetamide

2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]acetamide (PubChem CID 22393896) has the molecular formula C22H21F6N3O3 and a molecular weight of 489.42 g/mol. Its IUPAC name is 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]acetamide
PubChem CID22393896
Molecular FormulaC22H21F6N3O3
Molecular Weight489.42 g/mol
Exact Mass489.15
IUPAC Name2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]acetamide
SMILESNC(=O)CN1CC(=O)NC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C22H21F6N3O3/c23-21(24,25)15-6-13(7-16(8-15)22(26,27)28)11-34-12-17-20(14-4-2-1-3-5-14)31(9-18(29)32)10-19(33)30-17/h1-8,17,20H,9-12H2,(H2,29,32)(H,30,33)
InChIKeyKZVAEEIRXJMXJP-UHFFFAOYSA-N
XLogP3.27
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.42
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]acetamide?
The IUPAC name of 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]acetamide (CID 22393896) is 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]acetamide.
What is the SMILES notation for 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]acetamide?
The canonical SMILES for 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]acetamide is NC(=O)CN1CC(=O)NC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1.
What is the InChIKey of 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]acetamide?
The InChIKey is KZVAEEIRXJMXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6N3O3/c23-21(24,25)15-6-13(7-16(8-15)22(26,27)28)11-34-12-17-20(14-4-2-1-3-5-14)31(9-18(29)32)10-19(33)30-17/h1-8,17,20H,9-12H2,(H2,29,32)(H,30,33).
What are the key properties of 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]acetamide?
2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]acetamide has a molecular weight of 489.42 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-oxo-2-phenylpiperazin-1-yl]acetamide is sourced from PubChem (CID 22393896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).