(3R)-4,4,4-trifluoro-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylbutanamide

C15H17F3N4O — CID 95294333

IUPAC(3R)-4,4,4-trifluoro-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylbutanamide
SMILESC[C@H](NC(=O)C[C@H](c1ccccc1)C(F)(F)F)c1nncn1C
InChIInChI=1S/C15H17F3N4O/c1-10(14-21-19-9-22(14)2)20-13(23)8-12(15(16,17)18)11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3,(H,20,23)/t10-,12+/m0/s1
InChIKeyQOXWOGPOFMGVFQ-CMPLNLGQSA-N
MW326.32 g/mol
LogP2.73
Rot. Bonds5

About (3R)-4,4,4-trifluoro-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylbutanamide

(3R)-4,4,4-trifluoro-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylbutanamide (PubChem CID 95294333) has the molecular formula C15H17F3N4O and a molecular weight of 326.32 g/mol. Its IUPAC name is (3R)-4,4,4-trifluoro-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylbutanamide.

Molecular Properties

Compound Name(3R)-4,4,4-trifluoro-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylbutanamide
PubChem CID95294333
Molecular FormulaC15H17F3N4O
Molecular Weight326.32 g/mol
Exact Mass326.14
IUPAC Name(3R)-4,4,4-trifluoro-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylbutanamide
SMILESC[C@H](NC(=O)C[C@H](c1ccccc1)C(F)(F)F)c1nncn1C
InChIInChI=1S/C15H17F3N4O/c1-10(14-21-19-9-22(14)2)20-13(23)8-12(15(16,17)18)11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3,(H,20,23)/t10-,12+/m0/s1
InChIKeyQOXWOGPOFMGVFQ-CMPLNLGQSA-N
XLogP2.73
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-4,4,4-trifluoro-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylbutanamide with MolForge

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Related Compounds

3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide
CID 43706336
3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide;dihydrochloride
CID 119953214
3-hydroxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylbutanamide
CID 122146140
3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
CID 60837807
(2S)-2-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-phenylacetamide
CID 104897284
3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-sulfanylidenepropanamide
CID 62117174
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(2-propan-2-ylphenyl)acetamide
CID 155960696
2,2,2-trifluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 63374666
3,3-dimethyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
CID 62933200
5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
CID 54867804
6-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-oxohexanoic acid
CID 54867805
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]benzoic acid
CID 60941368

Frequently Asked Questions

What is the IUPAC name of (3R)-4,4,4-trifluoro-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylbutanamide?
The IUPAC name of (3R)-4,4,4-trifluoro-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylbutanamide (CID 95294333) is (3R)-4,4,4-trifluoro-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylbutanamide.
What is the SMILES notation for (3R)-4,4,4-trifluoro-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylbutanamide?
The canonical SMILES for (3R)-4,4,4-trifluoro-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylbutanamide is C[C@H](NC(=O)C[C@H](c1ccccc1)C(F)(F)F)c1nncn1C.
What is the InChIKey of (3R)-4,4,4-trifluoro-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylbutanamide?
The InChIKey is QOXWOGPOFMGVFQ-CMPLNLGQSA-N. The full InChI is InChI=1S/C15H17F3N4O/c1-10(14-21-19-9-22(14)2)20-13(23)8-12(15(16,17)18)11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3,(H,20,23)/t10-,12+/m0/s1.
What are the key properties of (3R)-4,4,4-trifluoro-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylbutanamide?
(3R)-4,4,4-trifluoro-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylbutanamide has a molecular weight of 326.32 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,4,4-trifluoro-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylbutanamide is sourced from PubChem (CID 95294333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).