ethyl 3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-fluorophenyl]-2-methylpropanoate

C17H22F4N2O3 — CID 123977685

IUPACethyl 3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-fluorophenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1ccc(F)c(NC(=O)C(N)C(C)C(F)(F)F)c1
InChIInChI=1S/C17H22F4N2O3/c1-4-26-16(25)9(2)7-11-5-6-12(18)13(8-11)23-15(24)14(22)10(3)17(19,20)21/h5-6,8-10,14H,4,7,22H2,1-3H3,(H,23,24)
InChIKeyOATZZELAIYQWHA-UHFFFAOYSA-N
MW378.37 g/mol
LogP3.03
Rot. Bonds7

About ethyl 3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-fluorophenyl]-2-methylpropanoate

ethyl 3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-fluorophenyl]-2-methylpropanoate (PubChem CID 123977685) has the molecular formula C17H22F4N2O3 and a molecular weight of 378.37 g/mol. Its IUPAC name is ethyl 3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-fluorophenyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-fluorophenyl]-2-methylpropanoate
PubChem CID123977685
Molecular FormulaC17H22F4N2O3
Molecular Weight378.37 g/mol
Exact Mass378.16
IUPAC Nameethyl 3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-fluorophenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1ccc(F)c(NC(=O)C(N)C(C)C(F)(F)F)c1
InChIInChI=1S/C17H22F4N2O3/c1-4-26-16(25)9(2)7-11-5-6-12(18)13(8-11)23-15(24)14(22)10(3)17(19,20)21/h5-6,8-10,14H,4,7,22H2,1-3H3,(H,23,24)
InChIKeyOATZZELAIYQWHA-UHFFFAOYSA-N
XLogP3.03
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-fluorophenyl]-2-methylpropanoate with MolForge

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Related Compounds

ethyl (2R)-3-[4-fluoro-3-[[(2S)-4,4,4-trifluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate
CID 126504123
(2R)-3-[3-[[(2S)-2-amino-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]-2-methylpropanoic acid
CID 118106500
(2S)-3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-chlorophenyl]-2-methylpropanoic acid
CID 118106726
ethyl 3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]amino]phenyl]-2-methylpropanoate
CID 76742095
3-[3-[[2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]-2-methylpropanoic acid
CID 75953801
3-[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]-2-methylpropanoic acid
CID 52918697
ethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate
CID 70640795
ethyl (2S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate
CID 118122134
ethyl (2S)-3-[4-chloro-3-[[(3R)-4,4,4-trifluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate
CID 118122161
2-[[3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]methyl]-3,3-dimethylbutanoic acid
CID 67215944
3-[3-[[(2S)-2-amino-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid
CID 118106549
2-amino-N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 63037220

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-fluorophenyl]-2-methylpropanoate?
The IUPAC name of ethyl 3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-fluorophenyl]-2-methylpropanoate (CID 123977685) is ethyl 3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-fluorophenyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-fluorophenyl]-2-methylpropanoate?
The canonical SMILES for ethyl 3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-fluorophenyl]-2-methylpropanoate is CCOC(=O)C(C)Cc1ccc(F)c(NC(=O)C(N)C(C)C(F)(F)F)c1.
What is the InChIKey of ethyl 3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-fluorophenyl]-2-methylpropanoate?
The InChIKey is OATZZELAIYQWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F4N2O3/c1-4-26-16(25)9(2)7-11-5-6-12(18)13(8-11)23-15(24)14(22)10(3)17(19,20)21/h5-6,8-10,14H,4,7,22H2,1-3H3,(H,23,24).
What are the key properties of ethyl 3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-fluorophenyl]-2-methylpropanoate?
ethyl 3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-fluorophenyl]-2-methylpropanoate has a molecular weight of 378.37 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-fluorophenyl]-2-methylpropanoate is sourced from PubChem (CID 123977685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).