[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate

C26H23FN2O4 — CID 95580824

IUPAC[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCc1ccc(C)c(NC(=O)[C@H](OC(=O)[C@H]2CC(c3cccc(F)c3)=NO2)c2ccccc2)c1
InChIInChI=1S/C26H23FN2O4/c1-16-11-12-17(2)21(13-16)28-25(30)24(18-7-4-3-5-8-18)32-26(31)23-15-22(29-33-23)19-9-6-10-20(27)14-19/h3-14,23-24H,15H2,1-2H3,(H,28,30)/t23-,24-/m1/s1
InChIKeyCDIHSRHTPGZIAA-DNQXCXABSA-N
MW446.48 g/mol
LogP4.86
Rot. Bonds6

About [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate

[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 95580824) has the molecular formula C26H23FN2O4 and a molecular weight of 446.48 g/mol. Its IUPAC name is [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID95580824
Molecular FormulaC26H23FN2O4
Molecular Weight446.48 g/mol
Exact Mass446.16
IUPAC Name[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCc1ccc(C)c(NC(=O)[C@H](OC(=O)[C@H]2CC(c3cccc(F)c3)=NO2)c2ccccc2)c1
InChIInChI=1S/C26H23FN2O4/c1-16-11-12-17(2)21(13-16)28-25(30)24(18-7-4-3-5-8-18)32-26(31)23-15-22(29-33-23)19-9-6-10-20(27)14-19/h3-14,23-24H,15H2,1-2H3,(H,28,30)/t23-,24-/m1/s1
InChIKeyCDIHSRHTPGZIAA-DNQXCXABSA-N
XLogP4.86
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate 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
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861450
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861454
trans-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 11921020
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4-fluorobenzoate
CID 42963369
3-(3-fluorophenyl)-N-(2-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43068940
1-(1,3-benzodioxol-5-yl)ethyl 3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 75405287
3-(3-fluorophenyl)-N-(5-methyl-2-pyridinyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 47028518
[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(2-methylanilino)piperidin-1-yl]methanone
CID 52538133
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-chloro-2-fluorobenzoate
CID 8620075
(2R)-2-(2,4-difluorophenoxy)-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 51645271
(5S)-3-(3-fluorophenyl)-N-[(2R)-1-(2-methoxyethylamino)-1-oxo-3-phenylpropan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 93128382

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 95580824) is [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate is Cc1ccc(C)c(NC(=O)[C@H](OC(=O)[C@H]2CC(c3cccc(F)c3)=NO2)c2ccccc2)c1.
What is the InChIKey of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is CDIHSRHTPGZIAA-DNQXCXABSA-N. The full InChI is InChI=1S/C26H23FN2O4/c1-16-11-12-17(2)21(13-16)28-25(30)24(18-7-4-3-5-8-18)32-26(31)23-15-22(29-33-23)19-9-6-10-20(27)14-19/h3-14,23-24H,15H2,1-2H3,(H,28,30)/t23-,24-/m1/s1.
What are the key properties of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 446.48 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 95580824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).