N-(2,1,3-benzoxadiazol-4-yl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide

C20H20F3N5O2 — CID 17149022

IUPACN-(2,1,3-benzoxadiazol-4-yl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(Cc2cccc(C(F)(F)F)c2)CC1)Nc1cccc2nonc12
InChIInChI=1S/C20H20F3N5O2/c21-20(22,23)15-4-1-3-14(11-15)12-27-7-9-28(10-8-27)13-18(29)24-16-5-2-6-17-19(16)26-30-25-17/h1-6,11H,7-10,12-13H2,(H,24,29)
InChIKeyWAVQLBXESCAODE-UHFFFAOYSA-N
MW419.41 g/mol
LogP3.00
Rot. Bonds5

About N-(2,1,3-benzoxadiazol-4-yl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide

N-(2,1,3-benzoxadiazol-4-yl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide (PubChem CID 17149022) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is N-(2,1,3-benzoxadiazol-4-yl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,1,3-benzoxadiazol-4-yl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
PubChem CID17149022
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC NameN-(2,1,3-benzoxadiazol-4-yl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(Cc2cccc(C(F)(F)F)c2)CC1)Nc1cccc2nonc12
InChIInChI=1S/C20H20F3N5O2/c21-20(22,23)15-4-1-3-14(11-15)12-27-7-9-28(10-8-27)13-18(29)24-16-5-2-6-17-19(16)26-30-25-17/h1-6,11H,7-10,12-13H2,(H,24,29)
InChIKeyWAVQLBXESCAODE-UHFFFAOYSA-N
XLogP3.00
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzoxadiazol-4-yl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(2,1,3-benzoxadiazol-4-yl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide (CID 17149022) is N-(2,1,3-benzoxadiazol-4-yl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2,1,3-benzoxadiazol-4-yl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(2,1,3-benzoxadiazol-4-yl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide is O=C(CN1CCN(Cc2cccc(C(F)(F)F)c2)CC1)Nc1cccc2nonc12.
What is the InChIKey of N-(2,1,3-benzoxadiazol-4-yl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide?
The InChIKey is WAVQLBXESCAODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c21-20(22,23)15-4-1-3-14(11-15)12-27-7-9-28(10-8-27)13-18(29)24-16-5-2-6-17-19(16)26-30-25-17/h1-6,11H,7-10,12-13H2,(H,24,29).
What are the key properties of N-(2,1,3-benzoxadiazol-4-yl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide?
N-(2,1,3-benzoxadiazol-4-yl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide has a molecular weight of 419.41 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzoxadiazol-4-yl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 17149022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).