benzyl 2-[[2-fluoro-5-(trifluoromethoxy)benzoyl]amino]-3-methylbutanoate

C20H19F4NO4 — CID 118515350

IUPACbenzyl 2-[[2-fluoro-5-(trifluoromethoxy)benzoyl]amino]-3-methylbutanoate
SMILESCC(C)C(NC(=O)c1cc(OC(F)(F)F)ccc1F)C(=O)OCc1ccccc1
InChIInChI=1S/C20H19F4NO4/c1-12(2)17(19(27)28-11-13-6-4-3-5-7-13)25-18(26)15-10-14(8-9-16(15)21)29-20(22,23)24/h3-10,12,17H,11H2,1-2H3,(H,25,26)
InChIKeyBOPRUEWEMNRBAA-UHFFFAOYSA-N
MW413.37 g/mol
LogP4.22
Rot. Bonds7

About benzyl 2-[[2-fluoro-5-(trifluoromethoxy)benzoyl]amino]-3-methylbutanoate

benzyl 2-[[2-fluoro-5-(trifluoromethoxy)benzoyl]amino]-3-methylbutanoate (PubChem CID 118515350) has the molecular formula C20H19F4NO4 and a molecular weight of 413.37 g/mol. Its IUPAC name is benzyl 2-[[2-fluoro-5-(trifluoromethoxy)benzoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl 2-[[2-fluoro-5-(trifluoromethoxy)benzoyl]amino]-3-methylbutanoate
PubChem CID118515350
Molecular FormulaC20H19F4NO4
Molecular Weight413.37 g/mol
Exact Mass413.13
IUPAC Namebenzyl 2-[[2-fluoro-5-(trifluoromethoxy)benzoyl]amino]-3-methylbutanoate
SMILESCC(C)C(NC(=O)c1cc(OC(F)(F)F)ccc1F)C(=O)OCc1ccccc1
InChIInChI=1S/C20H19F4NO4/c1-12(2)17(19(27)28-11-13-6-4-3-5-7-13)25-18(26)15-10-14(8-9-16(15)21)29-20(22,23)24/h3-10,12,17H,11H2,1-2H3,(H,25,26)
InChIKeyBOPRUEWEMNRBAA-UHFFFAOYSA-N
XLogP4.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531702
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
2-fluoro-N-[3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]benzamide
CID 51151730
[4-(trifluoromethyl)phenyl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 42921228
benzyl 2-[4-(trifluoromethoxy)phenyl]propanoate
CID 138500834
benzyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate
CID 165166794
benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 6711148
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-benzamido-3-methylbutanoate
CID 55315824
(3-fluorophenyl)methyl (2R,3R)-2-[(5-chloro-2-fluorobenzoyl)amino]-3-hydroxybutanoate
CID 97005348
benzyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8879997
1-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methylpropan-1-one
CID 58180993
(3-fluoro-4-methoxyphenyl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 9491263

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-fluoro-5-(trifluoromethoxy)benzoyl]amino]-3-methylbutanoate?
The IUPAC name of benzyl 2-[[2-fluoro-5-(trifluoromethoxy)benzoyl]amino]-3-methylbutanoate (CID 118515350) is benzyl 2-[[2-fluoro-5-(trifluoromethoxy)benzoyl]amino]-3-methylbutanoate.
What is the SMILES notation for benzyl 2-[[2-fluoro-5-(trifluoromethoxy)benzoyl]amino]-3-methylbutanoate?
The canonical SMILES for benzyl 2-[[2-fluoro-5-(trifluoromethoxy)benzoyl]amino]-3-methylbutanoate is CC(C)C(NC(=O)c1cc(OC(F)(F)F)ccc1F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[2-fluoro-5-(trifluoromethoxy)benzoyl]amino]-3-methylbutanoate?
The InChIKey is BOPRUEWEMNRBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4NO4/c1-12(2)17(19(27)28-11-13-6-4-3-5-7-13)25-18(26)15-10-14(8-9-16(15)21)29-20(22,23)24/h3-10,12,17H,11H2,1-2H3,(H,25,26).
What are the key properties of benzyl 2-[[2-fluoro-5-(trifluoromethoxy)benzoyl]amino]-3-methylbutanoate?
benzyl 2-[[2-fluoro-5-(trifluoromethoxy)benzoyl]amino]-3-methylbutanoate has a molecular weight of 413.37 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-fluoro-5-(trifluoromethoxy)benzoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 118515350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).