4-tert-butyl-5-(6-chloro-3-pyridinyl)-2-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid

C21H20ClF3N2O4 — CID 86593253

IUPAC4-tert-butyl-5-(6-chloro-3-pyridinyl)-2-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid
SMILESCC(C)(C)C1(Cc2ccc(C(F)(F)F)cc2)C(c2ccc(Cl)nc2)OC(=O)N1C(=O)O
InChIInChI=1S/C21H20ClF3N2O4/c1-19(2,3)20(10-12-4-7-14(8-5-12)21(23,24)25)16(13-6-9-15(22)26-11-13)31-18(30)27(20)17(28)29/h4-9,11,16H,10H2,1-3H3,(H,28,29)
InChIKeyHLYYKWJRXNGDCI-UHFFFAOYSA-N
MW456.85 g/mol
LogP5.95
Rot. Bonds3

About 4-tert-butyl-5-(6-chloro-3-pyridinyl)-2-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid

4-tert-butyl-5-(6-chloro-3-pyridinyl)-2-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid (PubChem CID 86593253) has the molecular formula C21H20ClF3N2O4 and a molecular weight of 456.85 g/mol. Its IUPAC name is 4-tert-butyl-5-(6-chloro-3-pyridinyl)-2-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-5-(6-chloro-3-pyridinyl)-2-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid
PubChem CID86593253
Molecular FormulaC21H20ClF3N2O4
Molecular Weight456.85 g/mol
Exact Mass456.11
IUPAC Name4-tert-butyl-5-(6-chloro-3-pyridinyl)-2-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid
SMILESCC(C)(C)C1(Cc2ccc(C(F)(F)F)cc2)C(c2ccc(Cl)nc2)OC(=O)N1C(=O)O
InChIInChI=1S/C21H20ClF3N2O4/c1-19(2,3)20(10-12-4-7-14(8-5-12)21(23,24)25)16(13-6-9-15(22)26-11-13)31-18(30)27(20)17(28)29/h4-9,11,16H,10H2,1-3H3,(H,28,29)
InChIKeyHLYYKWJRXNGDCI-UHFFFAOYSA-N
XLogP5.95
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.85
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-(6-chloro-3-pyridinyl)-2-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of 4-tert-butyl-5-(6-chloro-3-pyridinyl)-2-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid (CID 86593253) is 4-tert-butyl-5-(6-chloro-3-pyridinyl)-2-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-5-(6-chloro-3-pyridinyl)-2-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for 4-tert-butyl-5-(6-chloro-3-pyridinyl)-2-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid is CC(C)(C)C1(Cc2ccc(C(F)(F)F)cc2)C(c2ccc(Cl)nc2)OC(=O)N1C(=O)O.
What is the InChIKey of 4-tert-butyl-5-(6-chloro-3-pyridinyl)-2-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is HLYYKWJRXNGDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2O4/c1-19(2,3)20(10-12-4-7-14(8-5-12)21(23,24)25)16(13-6-9-15(22)26-11-13)31-18(30)27(20)17(28)29/h4-9,11,16H,10H2,1-3H3,(H,28,29).
What are the key properties of 4-tert-butyl-5-(6-chloro-3-pyridinyl)-2-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid?
4-tert-butyl-5-(6-chloro-3-pyridinyl)-2-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 456.85 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-(6-chloro-3-pyridinyl)-2-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 86593253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).