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

C20H19ClF4N4O3 — CID 138586636

IUPACN-[2-[4-(aminomethyl)phenyl]-1-[5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride
SMILESCC(=O)NC(Cc1ccc(CN)cc1)c1nnc(-c2ccc(F)c(OC(F)(F)F)c2)o1.Cl
InChIInChI=1S/C20H18F4N4O3.ClH/c1-11(29)26-16(8-12-2-4-13(10-25)5-3-12)19-28-27-18(30-19)14-6-7-15(21)17(9-14)31-20(22,23)24;/h2-7,9,16H,8,10,25H2,1H3,(H,26,29);1H
InChIKeyBMQGBZKRXUCVES-UHFFFAOYSA-N
MW474.84 g/mol
LogP4.07
Rot. Bonds7

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

N-[2-[4-(aminomethyl)phenyl]-1-[5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride (PubChem CID 138586636) has the molecular formula C20H19ClF4N4O3 and a molecular weight of 474.84 g/mol. Its IUPAC name is N-[2-[4-(aminomethyl)phenyl]-1-[5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[4-(aminomethyl)phenyl]-1-[5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride
PubChem CID138586636
Molecular FormulaC20H19ClF4N4O3
Molecular Weight474.84 g/mol
Exact Mass474.11
IUPAC NameN-[2-[4-(aminomethyl)phenyl]-1-[5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride
SMILESCC(=O)NC(Cc1ccc(CN)cc1)c1nnc(-c2ccc(F)c(OC(F)(F)F)c2)o1.Cl
InChIInChI=1S/C20H18F4N4O3.ClH/c1-11(29)26-16(8-12-2-4-13(10-25)5-3-12)19-28-27-18(30-19)14-6-7-15(21)17(9-14)31-20(22,23)24;/h2-7,9,16H,8,10,25H2,1H3,(H,26,29);1H
InChIKeyBMQGBZKRXUCVES-UHFFFAOYSA-N
XLogP4.07
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.84
LogP ≤ 54.07
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-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride?
The IUPAC name of N-[2-[4-(aminomethyl)phenyl]-1-[5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride (CID 138586636) is N-[2-[4-(aminomethyl)phenyl]-1-[5-[4-fluoro-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-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride?
The canonical SMILES for N-[2-[4-(aminomethyl)phenyl]-1-[5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride is CC(=O)NC(Cc1ccc(CN)cc1)c1nnc(-c2ccc(F)c(OC(F)(F)F)c2)o1.Cl.
What is the InChIKey of N-[2-[4-(aminomethyl)phenyl]-1-[5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride?
The InChIKey is BMQGBZKRXUCVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4O3.ClH/c1-11(29)26-16(8-12-2-4-13(10-25)5-3-12)19-28-27-18(30-19)14-6-7-15(21)17(9-14)31-20(22,23)24;/h2-7,9,16H,8,10,25H2,1H3,(H,26,29);1H.
What are the key properties of N-[2-[4-(aminomethyl)phenyl]-1-[5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride?
N-[2-[4-(aminomethyl)phenyl]-1-[5-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride has a molecular weight of 474.84 g/mol, XLogP of 4.07, 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-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide;hydrochloride is sourced from PubChem (CID 138586636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).