N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

C20H17F3N4O3 — CID 164881638

IUPACN-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C20H17F3N4O3/c1-12(17(28)24-11-13-5-3-2-4-6-13)25-18(29)15-9-7-14(8-10-15)16-26-19(30-27-16)20(21,22)23/h2-10,12H,11H2,1H3,(H,24,28)(H,25,29)/t12-/m1/s1
InChIKeyLMMKVWMXYIWRCN-GFCCVEGCSA-N
MW418.38 g/mol
LogP3.19
Rot. Bonds6

About N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 164881638) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID164881638
Molecular FormulaC20H17F3N4O3
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC NameN-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C20H17F3N4O3/c1-12(17(28)24-11-13-5-3-2-4-6-13)25-18(29)15-9-7-14(8-10-15)16-26-19(30-27-16)20(21,22)23/h2-10,12H,11H2,1H3,(H,24,28)(H,25,29)/t12-/m1/s1
InChIKeyLMMKVWMXYIWRCN-GFCCVEGCSA-N
XLogP3.19
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]urea
CID 50994059
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]amino}pentanamide
CID 23648306
N-[(1R)-1-[2-fluoro-4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethyl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxamide
CID 10217706
N-[(2R)-1-(dipropylamino)propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230790
(R)-N-(1-(benzyl(methyl)amino)propan-2-yl)-4-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzamide
CID 71230992
[4-[3-(Diethylamino)propyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 44523979
N-[(2R)-1-[methyl(propan-2-yl)amino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230799
(2S,3S)-3-{4-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl}-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895845
(R)-N-(1-(5-Azaspiro[2.5]octan-5-yl)propan-2-yl)-4-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzamide
CID 122669618
N-[(2,2-dimethylcyclopentyl)methyl]-4-[5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 10386016
N-(3,3-Dimethyl-butyl)-4-(3-phenyl-[1,2,4]oxadiazol-5-yl)-benzamide
CID 11078601
[4-[3-(Dimethylamino)propyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 44523934

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 164881638) is N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is C[C@@H](NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is LMMKVWMXYIWRCN-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H17F3N4O3/c1-12(17(28)24-11-13-5-3-2-4-6-13)25-18(29)15-9-7-14(8-10-15)16-26-19(30-27-16)20(21,22)23/h2-10,12H,11H2,1H3,(H,24,28)(H,25,29)/t12-/m1/s1.
What are the key properties of N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 418.38 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 164881638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).