[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]azanium

C17H23F3N3O+ — CID 9119294

IUPAC[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]azanium
SMILESCC(C)[C@](C)(C#N)NC(=O)C[NH2+][C@@H](C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H22F3N3O/c1-11(2)16(4,10-21)23-15(24)9-22-12(3)13-6-5-7-14(8-13)17(18,19)20/h5-8,11-12,22H,9H2,1-4H3,(H,23,24)/p+1/t12-,16-/m0/s1
InChIKeyYKRJOZLIAPBQDL-LRDDRELGSA-O
MW342.39 g/mol
LogP2.38
Rot. Bonds6

About [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]azanium

[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]azanium (PubChem CID 9119294) has the molecular formula C17H23F3N3O+ and a molecular weight of 342.39 g/mol. Its IUPAC name is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]azanium.

Molecular Properties

Compound Name[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]azanium
PubChem CID9119294
Molecular FormulaC17H23F3N3O+
Molecular Weight342.39 g/mol
Exact Mass342.18
IUPAC Name[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]azanium
SMILESCC(C)[C@](C)(C#N)NC(=O)C[NH2+][C@@H](C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H22F3N3O/c1-11(2)16(4,10-21)23-15(24)9-22-12(3)13-6-5-7-14(8-13)17(18,19)20/h5-8,11-12,22H,9H2,1-4H3,(H,23,24)/p+1/t12-,16-/m0/s1
InChIKeyYKRJOZLIAPBQDL-LRDDRELGSA-O
XLogP2.38
TPSA69.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]azanium with MolForge

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Related Compounds

[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9132199
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]azanium
CID 9118852
N-(2-cyano-3-methylbutan-2-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 4828464
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-fluorophenyl)acetamide
CID 39963780
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[2-propoxy-5-(trifluoromethyl)anilino]acetamide
CID 51860705
N-(2-cyano-3-methylbutan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 18171113
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772069
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769233
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(4-fluoroanilino)acetamide
CID 51727361
tert-butyl 2-cyano-2-[3-(trifluoromethyl)phenyl]acetate
CID 102590069
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(4-methylanilino)acetamide
CID 94183956
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethylanilino)acetamide
CID 51726807

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]azanium?
The IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]azanium (CID 9119294) is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]azanium.
What is the SMILES notation for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]azanium?
The canonical SMILES for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]azanium is CC(C)[C@](C)(C#N)NC(=O)C[NH2+][C@@H](C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]azanium?
The InChIKey is YKRJOZLIAPBQDL-LRDDRELGSA-O. The full InChI is InChI=1S/C17H22F3N3O/c1-11(2)16(4,10-21)23-15(24)9-22-12(3)13-6-5-7-14(8-13)17(18,19)20/h5-8,11-12,22H,9H2,1-4H3,(H,23,24)/p+1/t12-,16-/m0/s1.
What are the key properties of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]azanium?
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]azanium has a molecular weight of 342.39 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]azanium is sourced from PubChem (CID 9119294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).