(2,2,2-trifluoroacetyl) 3-(5-methyl-2-pyridinyl)-5-[(5R)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzoate

C23H16F3N3O4 — CID 87195508

IUPAC(2,2,2-trifluoroacetyl) 3-(5-methyl-2-pyridinyl)-5-[(5R)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzoate
SMILESCc1ccc(-c2cc(C(=O)OC(=O)C(F)(F)F)cc(C3=NO[C@@H](c4ccccn4)C3)c2)nc1
InChIInChI=1S/C23H16F3N3O4/c1-13-5-6-17(28-12-13)14-8-15(10-16(9-14)21(30)32-22(31)23(24,25)26)19-11-20(33-29-19)18-4-2-3-7-27-18/h2-10,12,20H,11H2,1H3/t20-/m1/s1
InChIKeyODBBAPLFQCFTOG-HXUWFJFHSA-N
MW455.39 g/mol
LogP4.56
Rot. Bonds4

About (2,2,2-trifluoroacetyl) 3-(5-methyl-2-pyridinyl)-5-[(5R)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzoate

(2,2,2-trifluoroacetyl) 3-(5-methyl-2-pyridinyl)-5-[(5R)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzoate (PubChem CID 87195508) has the molecular formula C23H16F3N3O4 and a molecular weight of 455.39 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-(5-methyl-2-pyridinyl)-5-[(5R)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-(5-methyl-2-pyridinyl)-5-[(5R)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzoate
PubChem CID87195508
Molecular FormulaC23H16F3N3O4
Molecular Weight455.39 g/mol
Exact Mass455.11
IUPAC Name(2,2,2-trifluoroacetyl) 3-(5-methyl-2-pyridinyl)-5-[(5R)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzoate
SMILESCc1ccc(-c2cc(C(=O)OC(=O)C(F)(F)F)cc(C3=NO[C@@H](c4ccccn4)C3)c2)nc1
InChIInChI=1S/C23H16F3N3O4/c1-13-5-6-17(28-12-13)14-8-15(10-16(9-14)21(30)32-22(31)23(24,25)26)19-11-20(33-29-19)18-4-2-3-7-27-18/h2-10,12,20H,11H2,1H3/t20-/m1/s1
InChIKeyODBBAPLFQCFTOG-HXUWFJFHSA-N
XLogP4.56
TPSA90.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-(5-methyl-2-pyridinyl)-5-[(5R)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-(5-methyl-2-pyridinyl)-5-[(5R)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzoate (CID 87195508) is (2,2,2-trifluoroacetyl) 3-(5-methyl-2-pyridinyl)-5-[(5R)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-(5-methyl-2-pyridinyl)-5-[(5R)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-(5-methyl-2-pyridinyl)-5-[(5R)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzoate is Cc1ccc(-c2cc(C(=O)OC(=O)C(F)(F)F)cc(C3=NO[C@@H](c4ccccn4)C3)c2)nc1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-(5-methyl-2-pyridinyl)-5-[(5R)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzoate?
The InChIKey is ODBBAPLFQCFTOG-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H16F3N3O4/c1-13-5-6-17(28-12-13)14-8-15(10-16(9-14)21(30)32-22(31)23(24,25)26)19-11-20(33-29-19)18-4-2-3-7-27-18/h2-10,12,20H,11H2,1H3/t20-/m1/s1.
What are the key properties of (2,2,2-trifluoroacetyl) 3-(5-methyl-2-pyridinyl)-5-[(5R)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzoate?
(2,2,2-trifluoroacetyl) 3-(5-methyl-2-pyridinyl)-5-[(5R)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzoate has a molecular weight of 455.39 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-(5-methyl-2-pyridinyl)-5-[(5R)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]benzoate is sourced from PubChem (CID 87195508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).