(2R)-3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoic acid

C15H14F3N3O4 — CID 119368977

IUPAC(2R)-3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1)C(=O)O
InChIInChI=1S/C15H14F3N3O4/c1-7(2)10(13(23)24)19-12(22)9-5-3-8(4-6-9)11-20-14(25-21-11)15(16,17)18/h3-7,10H,1-2H3,(H,19,22)(H,23,24)/t10-/m1/s1
InChIKeyUDKBPOYCSWWPET-SNVBAGLBSA-N
MW357.29 g/mol
LogP2.59
Rot. Bonds5

About (2R)-3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoic acid

(2R)-3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoic acid (PubChem CID 119368977) has the molecular formula C15H14F3N3O4 and a molecular weight of 357.29 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoic acid
PubChem CID119368977
Molecular FormulaC15H14F3N3O4
Molecular Weight357.29 g/mol
Exact Mass357.09
IUPAC Name(2R)-3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1)C(=O)O
InChIInChI=1S/C15H14F3N3O4/c1-7(2)10(13(23)24)19-12(22)9-5-3-8(4-6-9)11-20-14(25-21-11)15(16,17)18/h3-7,10H,1-2H3,(H,19,22)(H,23,24)/t10-/m1/s1
InChIKeyUDKBPOYCSWWPET-SNVBAGLBSA-N
XLogP2.59
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 52.59
H-Bond Donors ≤ 52
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
4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-N-propan-2-ylbenzamide
CID 138667689
N-[1-(diethylamino)-3-methylbutan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230858
N-[(2R)-1-[benzyl(methyl)amino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl](18F)benzamide
CID 163321921
N-(1,1,3,4-tetrahydroxybutan-2-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 90149752
N-[(1E)-1-(2-fluoroethoxyimino)propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138629849
N'-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzohydrazide
CID 130442122
N-(2-methylpropylsulfonyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 86812997
N-[1-[(4-fluorophenyl)methoxyimino]propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138629944
2-methyl-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanamide
CID 134367043
N-cyclopropyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71230960
[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl N-propan-2-ylcarbamate
CID 166559367

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoic acid (CID 119368977) is (2R)-3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoic acid is CC(C)[C@@H](NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoic acid?
The InChIKey is UDKBPOYCSWWPET-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H14F3N3O4/c1-7(2)10(13(23)24)19-12(22)9-5-3-8(4-6-9)11-20-14(25-21-11)15(16,17)18/h3-7,10H,1-2H3,(H,19,22)(H,23,24)/t10-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoic acid?
(2R)-3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoic acid has a molecular weight of 357.29 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 119368977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).