3-(2-chloro-6-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C14H16ClFN2O3 — CID 3158050

IUPAC3-(2-chloro-6-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCC(C)(CO)NC(=O)C1CC(c2c(F)cccc2Cl)=NO1
InChIInChI=1S/C14H16ClFN2O3/c1-14(2,7-19)17-13(20)11-6-10(18-21-11)12-8(15)4-3-5-9(12)16/h3-5,11,19H,6-7H2,1-2H3,(H,17,20)
InChIKeyBPRAYNSUVCUYIQ-UHFFFAOYSA-N
MW314.74 g/mol
LogP1.86
Rot. Bonds4

About 3-(2-chloro-6-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(2-chloro-6-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 3158050) has the molecular formula C14H16ClFN2O3 and a molecular weight of 314.74 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID3158050
Molecular FormulaC14H16ClFN2O3
Molecular Weight314.74 g/mol
Exact Mass314.08
IUPAC Name3-(2-chloro-6-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCC(C)(CO)NC(=O)C1CC(c2c(F)cccc2Cl)=NO1
InChIInChI=1S/C14H16ClFN2O3/c1-14(2,7-19)17-13(20)11-6-10(18-21-11)12-8(15)4-3-5-9(12)16/h3-5,11,19H,6-7H2,1-2H3,(H,17,20)
InChIKeyBPRAYNSUVCUYIQ-UHFFFAOYSA-N
XLogP1.86
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.74
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-{[3-(2-Chloro-6-fluorophenyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-4-methylpiperazine
CID 2962184
N-butyl-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 11958467
3-(2-chlorophenyl)-N-hydroxy-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 76332129
3-(2-chloro-6-fluorophenyl)-N-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 2962185
3-(2-chloro-6-fluorophenyl)-N-cyclopentyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3158037
3-(2-chloro-6-fluorophenyl)-N-cyclohexyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3158038
3-(2-Chloro-6-fluorophenyl)-5-(1-pyrrolidinylcarbonyl)-4,5-dihydroisoxazole
CID 3158039
3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)-4,5-dihydro-5-isoxazolecarboxamide
CID 3158041
N-tert-butyl-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 17095769
1-{[3-(2-Chloro-6-fluorophenyl)-4,5-dihydro-5-isoxazolyl]carbonyl}piperidine
CID 3158043
1-[3-(2-Chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxamide
CID 3158049
N-tert-butyl-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 17095814

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 3158050) is 3-(2-chloro-6-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide is CC(C)(CO)NC(=O)C1CC(c2c(F)cccc2Cl)=NO1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is BPRAYNSUVCUYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O3/c1-14(2,7-19)17-13(20)11-6-10(18-21-11)12-8(15)4-3-5-9(12)16/h3-5,11,19H,6-7H2,1-2H3,(H,17,20).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(2-chloro-6-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 314.74 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 3158050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).