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

C20H19F3N4O3 — CID 138586560

IUPACN-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide
SMILESCC(=O)NC(Cc1ccc(CN)cc1)c1nnc(-c2cccc(OC(F)(F)F)c2)o1
InChIInChI=1S/C20H19F3N4O3/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)
InChIKeyQWMLKLKCWKOOEN-UHFFFAOYSA-N
MW420.39 g/mol
LogP3.51
Rot. Bonds7

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

N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide (PubChem CID 138586560) has the molecular formula C20H19F3N4O3 and a molecular weight of 420.39 g/mol. Its IUPAC name is N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide
PubChem CID138586560
Molecular FormulaC20H19F3N4O3
Molecular Weight420.39 g/mol
Exact Mass420.14
IUPAC NameN-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide
SMILESCC(=O)NC(Cc1ccc(CN)cc1)c1nnc(-c2cccc(OC(F)(F)F)c2)o1
InChIInChI=1S/C20H19F3N4O3/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)
InChIKeyQWMLKLKCWKOOEN-UHFFFAOYSA-N
XLogP3.51
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-methoxyphenyl)methyl]-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
CID 10158652
N-[1-[[(2S)-1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-4-(trifluoromethoxy)benzamide
CID 10303878
(3R)-3-amino-N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
CID 71461399
(2R)-2-amino-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propanamide
CID 134152269
2-[[5-(3-Methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one
CID 122186825
6-[4-(Difluoromethoxy)phenyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyridazin-3-one
CID 153582924
(S)-1-(8-(5-(difluoromethyl)-1,3,4-oxadiazol-2-yl)-3-phenyl-2,3-dihydrobenzo[f][1,4]oxazepin-4(5H)-yl)-2,2-dimethylpropan-1-one
CID 168256886
(S)-(8-(5-(difluoromethyl)-1,3,4-oxadiazol-2-yl)-3-phenyl-2,3-dihydrobenzo[f][1,4]oxazepin-4(5H)-yl)(4-methyltetrahydro-2H-pyran-4-yl)methanone
CID 168256947
2-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)phenoxy]-N-[(4-methylphenyl)methyl]acetamide
CID 25284071
N-[2-(3-methoxyphenyl)ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide
CID 44116723
3-(4-Methoxyphenyl)-1-[2-(5-phenyl-1,3,4-oxadiazol-2-YL)azepan-1-YL]propan-1-one
CID 124043026
1-(3-Methoxybenzoyl)-2-(5-phenyl-1,3,4-oxadiazol-2-YL)azepane
CID 124073251

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?
The IUPAC name of N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide (CID 138586560) is N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide is CC(=O)NC(Cc1ccc(CN)cc1)c1nnc(-c2cccc(OC(F)(F)F)c2)o1.
What is the InChIKey of N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide?
The InChIKey is QWMLKLKCWKOOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3/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).
What are the key properties of N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide?
N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]acetamide has a molecular weight of 420.39 g/mol, XLogP of 3.51, 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 is sourced from PubChem (CID 138586560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).