3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-N-(2,2,2-trifluoroethyl)-1,2-oxazole-5-carboxamide

C14H12F4N2O3 — CID 100630633

IUPAC3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-N-(2,2,2-trifluoroethyl)-1,2-oxazole-5-carboxamide
SMILESC[C@H](O)c1c(-c2ccc(F)cc2)noc1C(=O)NCC(F)(F)F
InChIInChI=1S/C14H12F4N2O3/c1-7(21)10-11(8-2-4-9(15)5-3-8)20-23-12(10)13(22)19-6-14(16,17)18/h2-5,7,21H,6H2,1H3,(H,19,22)/t7-/m0/s1
InChIKeyZLBQKMYGNBHOQP-ZETCQYMHSA-N
MW332.25 g/mol
LogP2.83
Rot. Bonds4

About 3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-N-(2,2,2-trifluoroethyl)-1,2-oxazole-5-carboxamide

3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-N-(2,2,2-trifluoroethyl)-1,2-oxazole-5-carboxamide (PubChem CID 100630633) has the molecular formula C14H12F4N2O3 and a molecular weight of 332.25 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-N-(2,2,2-trifluoroethyl)-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-N-(2,2,2-trifluoroethyl)-1,2-oxazole-5-carboxamide
PubChem CID100630633
Molecular FormulaC14H12F4N2O3
Molecular Weight332.25 g/mol
Exact Mass332.08
IUPAC Name3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-N-(2,2,2-trifluoroethyl)-1,2-oxazole-5-carboxamide
SMILESC[C@H](O)c1c(-c2ccc(F)cc2)noc1C(=O)NCC(F)(F)F
InChIInChI=1S/C14H12F4N2O3/c1-7(21)10-11(8-2-4-9(15)5-3-8)20-23-12(10)13(22)19-6-14(16,17)18/h2-5,7,21H,6H2,1H3,(H,19,22)/t7-/m0/s1
InChIKeyZLBQKMYGNBHOQP-ZETCQYMHSA-N
XLogP2.83
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-N-(2,2,2-trifluoroethyl)-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-N-(2,2,2-trifluoroethyl)-1,2-oxazole-5-carboxamide (CID 100630633) is 3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-N-(2,2,2-trifluoroethyl)-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-N-(2,2,2-trifluoroethyl)-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-N-(2,2,2-trifluoroethyl)-1,2-oxazole-5-carboxamide is C[C@H](O)c1c(-c2ccc(F)cc2)noc1C(=O)NCC(F)(F)F.
What is the InChIKey of 3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-N-(2,2,2-trifluoroethyl)-1,2-oxazole-5-carboxamide?
The InChIKey is ZLBQKMYGNBHOQP-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H12F4N2O3/c1-7(21)10-11(8-2-4-9(15)5-3-8)20-23-12(10)13(22)19-6-14(16,17)18/h2-5,7,21H,6H2,1H3,(H,19,22)/t7-/m0/s1.
What are the key properties of 3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-N-(2,2,2-trifluoroethyl)-1,2-oxazole-5-carboxamide?
3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-N-(2,2,2-trifluoroethyl)-1,2-oxazole-5-carboxamide has a molecular weight of 332.25 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-N-(2,2,2-trifluoroethyl)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 100630633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).