N-[(2R)-1-[benzyl(methyl)amino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl](18F)benzamide

C21H21F3N4O2 — CID 163321921

IUPACN-[(2R)-1-[benzyl(methyl)amino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl](18F)benzamide
SMILESC[C@H](CN(C)Cc1ccccc1)NC(=O)c1ccc(-c2noc(C(F)(F)[18F])n2)cc1
InChIInChI=1S/C21H21F3N4O2/c1-14(12-28(2)13-15-6-4-3-5-7-15)25-19(29)17-10-8-16(9-11-17)18-26-20(30-27-18)21(22,23)24/h3-11,14H,12-13H2,1-2H3,(H,25,29)/t14-/m1/s1/i22-1
InChIKeyRESDVUQVZOJNSO-RWCBKNGVSA-N
MW417.42 g/mol
LogP4.01
Rot. Bonds7

About N-[(2R)-1-[benzyl(methyl)amino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl](18F)benzamide

N-[(2R)-1-[benzyl(methyl)amino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl](18F)benzamide (PubChem CID 163321921) has the molecular formula C21H21F3N4O2 and a molecular weight of 417.42 g/mol. Its IUPAC name is N-[(2R)-1-[benzyl(methyl)amino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl](18F)benzamide.

Molecular Properties

Compound NameN-[(2R)-1-[benzyl(methyl)amino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl](18F)benzamide
PubChem CID163321921
Molecular FormulaC21H21F3N4O2
Molecular Weight417.42 g/mol
Exact Mass417.16
IUPAC NameN-[(2R)-1-[benzyl(methyl)amino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl](18F)benzamide
SMILESC[C@H](CN(C)Cc1ccccc1)NC(=O)c1ccc(-c2noc(C(F)(F)[18F])n2)cc1
InChIInChI=1S/C21H21F3N4O2/c1-14(12-28(2)13-15-6-4-3-5-7-15)25-19(29)17-10-8-16(9-11-17)18-26-20(30-27-18)21(22,23)24/h3-11,14H,12-13H2,1-2H3,(H,25,29)/t14-/m1/s1/i22-1
InChIKeyRESDVUQVZOJNSO-RWCBKNGVSA-N
XLogP4.01
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-pentan-2-yl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138669517
(2R)-3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoic acid
CID 119368977
N-[1-[(2,6-dichlorophenyl)methoxy-methylamino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138668398
N-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230843
N-[1-(diethylamino)-3-methylbutan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230858
N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230915
N-[1-(dimethylamino)-3-phenylpropan-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230814
4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-N-propan-2-ylbenzamide
CID 138667689
N-[1-(3-azabicyclo[3.2.1]octan-3-yl)propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 122669523
N-[1-[(5R)-3-azabicyclo[3.2.1]octan-3-yl]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 122669521
4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[(4E)-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-yl]benzamide
CID 138667968
N-(1,1,3,4-tetrahydroxybutan-2-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 90149752

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[benzyl(methyl)amino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl](18F)benzamide?
The IUPAC name of N-[(2R)-1-[benzyl(methyl)amino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl](18F)benzamide (CID 163321921) is N-[(2R)-1-[benzyl(methyl)amino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl](18F)benzamide.
What is the SMILES notation for N-[(2R)-1-[benzyl(methyl)amino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl](18F)benzamide?
The canonical SMILES for N-[(2R)-1-[benzyl(methyl)amino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl](18F)benzamide is C[C@H](CN(C)Cc1ccccc1)NC(=O)c1ccc(-c2noc(C(F)(F)[18F])n2)cc1.
What is the InChIKey of N-[(2R)-1-[benzyl(methyl)amino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl](18F)benzamide?
The InChIKey is RESDVUQVZOJNSO-RWCBKNGVSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-14(12-28(2)13-15-6-4-3-5-7-15)25-19(29)17-10-8-16(9-11-17)18-26-20(30-27-18)21(22,23)24/h3-11,14H,12-13H2,1-2H3,(H,25,29)/t14-/m1/s1/i22-1.
What are the key properties of N-[(2R)-1-[benzyl(methyl)amino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl](18F)benzamide?
N-[(2R)-1-[benzyl(methyl)amino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl](18F)benzamide has a molecular weight of 417.42 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[benzyl(methyl)amino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl](18F)benzamide is sourced from PubChem (CID 163321921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).