(3S)-4,4,4-trifluoro-N-(4-methyl-1,2,5-oxadiazol-3-yl)-3-phenylbutanamide

C13H12F3N3O2 — CID 95569006

IUPAC(3S)-4,4,4-trifluoro-N-(4-methyl-1,2,5-oxadiazol-3-yl)-3-phenylbutanamide
SMILESCc1nonc1NC(=O)C[C@@H](c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H12F3N3O2/c1-8-12(19-21-18-8)17-11(20)7-10(13(14,15)16)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,17,19,20)/t10-/m0/s1
InChIKeyXDOYYNUHHHKWJX-JTQLQIEISA-N
MW299.25 g/mol
LogP3.05
Rot. Bonds4

About (3S)-4,4,4-trifluoro-N-(4-methyl-1,2,5-oxadiazol-3-yl)-3-phenylbutanamide

(3S)-4,4,4-trifluoro-N-(4-methyl-1,2,5-oxadiazol-3-yl)-3-phenylbutanamide (PubChem CID 95569006) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is (3S)-4,4,4-trifluoro-N-(4-methyl-1,2,5-oxadiazol-3-yl)-3-phenylbutanamide.

Molecular Properties

Compound Name(3S)-4,4,4-trifluoro-N-(4-methyl-1,2,5-oxadiazol-3-yl)-3-phenylbutanamide
PubChem CID95569006
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name(3S)-4,4,4-trifluoro-N-(4-methyl-1,2,5-oxadiazol-3-yl)-3-phenylbutanamide
SMILESCc1nonc1NC(=O)C[C@@H](c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H12F3N3O2/c1-8-12(19-21-18-8)17-11(20)7-10(13(14,15)16)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,17,19,20)/t10-/m0/s1
InChIKeyXDOYYNUHHHKWJX-JTQLQIEISA-N
XLogP3.05
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-4,4,4-trifluoro-N-(4-methyl-1,2,5-oxadiazol-3-yl)-3-phenylbutanamide with MolForge

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Related Compounds

2-cyclopropyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]propanoic acid
CID 75472228
3-methyl-N-(4-phenyl-1,2,5-oxadiazol-3-yl)butanamide
CID 7678267
N-(1-amino-2-methylpropan-2-yl)-4,4,4-trifluoro-3-phenylbutanamide
CID 119523136
(3R)-N-[3-(dimethylamino)-3-oxopropyl]-4,4,4-trifluoro-3-phenylbutanamide
CID 95273109
N-[2-(ethylaminomethyl)phenyl]-4,4,4-trifluoro-3-phenylbutanamide;hydrochloride
CID 119439753
4-methyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]pentanoic acid
CID 119188017
1-methyl-4-[[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]amino]pyrrole-2-carboxamide
CID 95299042
N-(1-amino-2,3-dimethylbutan-2-yl)-4,4,4-trifluoro-3-phenylbutanamide;hydrochloride
CID 119607171
4,4,4-trifluoro-N-(3-hydroxy-2,2,4-trimethylpentyl)-3-phenylbutanamide
CID 109380932
3-phenyl-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]propanoic acid
CID 119165660
(3R)-4,4,4-trifluoro-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-phenylbutanamide
CID 95280249
(E)-2-[(4,4,4-trifluoro-3-phenylbutanoyl)amino]hex-4-enoic acid
CID 120693330

Frequently Asked Questions

What is the IUPAC name of (3S)-4,4,4-trifluoro-N-(4-methyl-1,2,5-oxadiazol-3-yl)-3-phenylbutanamide?
The IUPAC name of (3S)-4,4,4-trifluoro-N-(4-methyl-1,2,5-oxadiazol-3-yl)-3-phenylbutanamide (CID 95569006) is (3S)-4,4,4-trifluoro-N-(4-methyl-1,2,5-oxadiazol-3-yl)-3-phenylbutanamide.
What is the SMILES notation for (3S)-4,4,4-trifluoro-N-(4-methyl-1,2,5-oxadiazol-3-yl)-3-phenylbutanamide?
The canonical SMILES for (3S)-4,4,4-trifluoro-N-(4-methyl-1,2,5-oxadiazol-3-yl)-3-phenylbutanamide is Cc1nonc1NC(=O)C[C@@H](c1ccccc1)C(F)(F)F.
What is the InChIKey of (3S)-4,4,4-trifluoro-N-(4-methyl-1,2,5-oxadiazol-3-yl)-3-phenylbutanamide?
The InChIKey is XDOYYNUHHHKWJX-JTQLQIEISA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-8-12(19-21-18-8)17-11(20)7-10(13(14,15)16)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,17,19,20)/t10-/m0/s1.
What are the key properties of (3S)-4,4,4-trifluoro-N-(4-methyl-1,2,5-oxadiazol-3-yl)-3-phenylbutanamide?
(3S)-4,4,4-trifluoro-N-(4-methyl-1,2,5-oxadiazol-3-yl)-3-phenylbutanamide has a molecular weight of 299.25 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4,4-trifluoro-N-(4-methyl-1,2,5-oxadiazol-3-yl)-3-phenylbutanamide is sourced from PubChem (CID 95569006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).