methyl 4-fluoro-3-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]benzoate

C18H14F2N2O4 — CID 51873768

IUPACmethyl 4-fluoro-3-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)[C@@H]2CC(c3cccc(F)c3)=NO2)c1
InChIInChI=1S/C18H14F2N2O4/c1-25-18(24)11-5-6-13(20)15(8-11)21-17(23)16-9-14(22-26-16)10-3-2-4-12(19)7-10/h2-8,16H,9H2,1H3,(H,21,23)/t16-/m0/s1
InChIKeyAZJGDGGCZFFJPA-INIZCTEOSA-N
MW360.32 g/mol
LogP2.88
Rot. Bonds4

About methyl 4-fluoro-3-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]benzoate

methyl 4-fluoro-3-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]benzoate (PubChem CID 51873768) has the molecular formula C18H14F2N2O4 and a molecular weight of 360.32 g/mol. Its IUPAC name is methyl 4-fluoro-3-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]benzoate
PubChem CID51873768
Molecular FormulaC18H14F2N2O4
Molecular Weight360.32 g/mol
Exact Mass360.09
IUPAC Namemethyl 4-fluoro-3-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)[C@@H]2CC(c3cccc(F)c3)=NO2)c1
InChIInChI=1S/C18H14F2N2O4/c1-25-18(24)11-5-6-13(20)15(8-11)21-17(23)16-9-14(22-26-16)10-3-2-4-12(19)7-10/h2-8,16H,9H2,1H3,(H,21,23)/t16-/m0/s1
InChIKeyAZJGDGGCZFFJPA-INIZCTEOSA-N
XLogP2.88
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-fluoro-3-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-(5-chloro-2-methylphenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46427536
3-(3-fluorophenyl)-N-(2-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43068940
N-(3-acetamidophenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43068886
3-(3-bromophenyl)-N-(2-fluoro-5-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495548
3-(3-fluorophenyl)-N-(5-methyl-2-pyridinyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 47028518
(5S)-3-(3-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51940815
(5S)-N-(2-tert-butylpyrimidin-5-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 95234586
N-cyclohexyl-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46427951
N-(3,4-diethoxyphenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46436237
3-(3-fluorophenyl)-N-[4-(3-methylbutanoylamino)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46427997
N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 55799770
(5R)-3-(3-fluorophenyl)-N-(2-prop-2-enylsulfanylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51726167

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-fluoro-3-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]benzoate (CID 51873768) is methyl 4-fluoro-3-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]benzoate is COC(=O)c1ccc(F)c(NC(=O)[C@@H]2CC(c3cccc(F)c3)=NO2)c1.
What is the InChIKey of methyl 4-fluoro-3-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]benzoate?
The InChIKey is AZJGDGGCZFFJPA-INIZCTEOSA-N. The full InChI is InChI=1S/C18H14F2N2O4/c1-25-18(24)11-5-6-13(20)15(8-11)21-17(23)16-9-14(22-26-16)10-3-2-4-12(19)7-10/h2-8,16H,9H2,1H3,(H,21,23)/t16-/m0/s1.
What are the key properties of methyl 4-fluoro-3-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]benzoate?
methyl 4-fluoro-3-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]benzoate has a molecular weight of 360.32 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]benzoate is sourced from PubChem (CID 51873768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).