N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride

C20H20ClF3N4O3 — CID 138586559

IUPACN-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride
SMILESCC(=O)NC(Cc1ccc(CN)cc1)c1nnc(-c2cccc(OC(F)(F)F)c2)o1.Cl
InChIInChI=1S/C20H19F3N4O3.ClH/c1-12(28)25-17(9-13-5-7-14(11-24)8-6-13)19-27-26-18(29-19)15-3-2-4-16(10-15)30-20(21,22)23;/h2-8,10,17H,9,11,24H2,1H3,(H,25,28);1H
InChIKeyCHOKOWGBIOPGFJ-UHFFFAOYSA-N
MW456.85 g/mol
LogP3.94
Rot. Bonds7

About N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride

N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride (PubChem CID 138586559) has the molecular formula C20H20ClF3N4O3 and a molecular weight of 456.85 g/mol. Its IUPAC name is N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride
PubChem CID138586559
Molecular FormulaC20H20ClF3N4O3
Molecular Weight456.85 g/mol
Exact Mass456.12
IUPAC NameN-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride
SMILESCC(=O)NC(Cc1ccc(CN)cc1)c1nnc(-c2cccc(OC(F)(F)F)c2)o1.Cl
InChIInChI=1S/C20H19F3N4O3.ClH/c1-12(28)25-17(9-13-5-7-14(11-24)8-6-13)19-27-26-18(29-19)15-3-2-4-16(10-15)30-20(21,22)23;/h2-8,10,17H,9,11,24H2,1H3,(H,25,28);1H
InChIKeyCHOKOWGBIOPGFJ-UHFFFAOYSA-N
XLogP3.94
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.85
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride?
The IUPAC name of N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride (CID 138586559) is N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride.
What is the SMILES notation for N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride?
The canonical SMILES for N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride is CC(=O)NC(Cc1ccc(CN)cc1)c1nnc(-c2cccc(OC(F)(F)F)c2)o1.Cl.
What is the InChIKey of N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride?
The InChIKey is CHOKOWGBIOPGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3.ClH/c1-12(28)25-17(9-13-5-7-14(11-24)8-6-13)19-27-26-18(29-19)15-3-2-4-16(10-15)30-20(21,22)23;/h2-8,10,17H,9,11,24H2,1H3,(H,25,28);1H.
What are the key properties of N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride?
N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride has a molecular weight of 456.85 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride is sourced from PubChem (CID 138586559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).