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

C21H21F3N4O3 — CID 146602924

IUPACN-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]-N-methylacetamide
SMILESCC(=O)N(C)C(Cc1ccc(CN)cc1)c1nnc(-c2cccc(OC(F)(F)F)c2)o1
InChIInChI=1S/C21H21F3N4O3/c1-13(29)28(2)18(10-14-6-8-15(12-25)9-7-14)20-27-26-19(30-20)16-4-3-5-17(11-16)31-21(22,23)24/h3-9,11,18H,10,12,25H2,1-2H3
InChIKeyXEZPWXTVYWILRM-UHFFFAOYSA-N
MW434.42 g/mol
LogP3.86
Rot. Bonds7

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

N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]-N-methylacetamide (PubChem CID 146602924) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]-N-methylacetamide
PubChem CID146602924
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC NameN-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]-N-methylacetamide
SMILESCC(=O)N(C)C(Cc1ccc(CN)cc1)c1nnc(-c2cccc(OC(F)(F)F)c2)o1
InChIInChI=1S/C21H21F3N4O3/c1-13(29)28(2)18(10-14-6-8-15(12-25)9-7-14)20-27-26-19(30-20)16-4-3-5-17(11-16)31-21(22,23)24/h3-9,11,18H,10,12,25H2,1-2H3
InChIKeyXEZPWXTVYWILRM-UHFFFAOYSA-N
XLogP3.86
TPSA94.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-methyl-2,3-dihydrobenzo[f][1,4]oxazepin-4(5H)-yl)-2,2-dimethylpropan-1-one
CID 168256656
(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
[(3R)-8-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methyloxan-4-yl)methanone
CID 177821747
[(4-Ethoxyphenyl)methyl]methyl{[5-(4-methylphenyl)(1,3,4-oxadiazol-2-yl)]ethyl}amine
CID 16273994
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
1-(3-Methoxybenzoyl)-2-(5-methyl-1,3,4-oxadiazol-2-YL)azepane
CID 124043005
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]-N-methylacetamide?
The IUPAC name of N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]-N-methylacetamide (CID 146602924) is N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]-N-methylacetamide.
What is the SMILES notation for N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]-N-methylacetamide?
The canonical SMILES for N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]-N-methylacetamide is CC(=O)N(C)C(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]-N-methylacetamide?
The InChIKey is XEZPWXTVYWILRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c1-13(29)28(2)18(10-14-6-8-15(12-25)9-7-14)20-27-26-19(30-20)16-4-3-5-17(11-16)31-21(22,23)24/h3-9,11,18H,10,12,25H2,1-2H3.
What are the key properties of N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]-N-methylacetamide?
N-[2-[4-(aminomethyl)phenyl]-1-[5-[3-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethyl]-N-methylacetamide has a molecular weight of 434.42 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 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]-N-methylacetamide is sourced from PubChem (CID 146602924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).