4-[(E)-[5-oxo-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide

C22H19F3N4O3 — CID 70158547

IUPAC4-[(E)-[5-oxo-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide
SMILESO=C1OC(c2cccc(C(F)(F)F)c2)=N/C1=C/N1CCN(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C22H19F3N4O3/c23-22(24,25)16-6-4-5-15(13-16)19-27-18(20(30)32-19)14-28-9-11-29(12-10-28)21(31)26-17-7-2-1-3-8-17/h1-8,13-14H,9-12H2,(H,26,31)/b18-14+
InChIKeyAPXLFNSFGMRDIL-NBVRZTHBSA-N
MW444.41 g/mol
LogP3.70
Rot. Bonds3

About 4-[(E)-[5-oxo-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide

4-[(E)-[5-oxo-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide (PubChem CID 70158547) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is 4-[(E)-[5-oxo-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(E)-[5-oxo-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide
PubChem CID70158547
Molecular FormulaC22H19F3N4O3
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC Name4-[(E)-[5-oxo-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide
SMILESO=C1OC(c2cccc(C(F)(F)F)c2)=N/C1=C/N1CCN(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C22H19F3N4O3/c23-22(24,25)16-6-4-5-15(13-16)19-27-18(20(30)32-19)14-28-9-11-29(12-10-28)21(31)26-17-7-2-1-3-8-17/h1-8,13-14H,9-12H2,(H,26,31)/b18-14+
InChIKeyAPXLFNSFGMRDIL-NBVRZTHBSA-N
XLogP3.70
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[5-oxo-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[(E)-[5-oxo-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide (CID 70158547) is 4-[(E)-[5-oxo-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(E)-[5-oxo-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(E)-[5-oxo-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide is O=C1OC(c2cccc(C(F)(F)F)c2)=N/C1=C/N1CCN(C(=O)Nc2ccccc2)CC1.
What is the InChIKey of 4-[(E)-[5-oxo-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is APXLFNSFGMRDIL-NBVRZTHBSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c23-22(24,25)16-6-4-5-15(13-16)19-27-18(20(30)32-19)14-28-9-11-29(12-10-28)21(31)26-17-7-2-1-3-8-17/h1-8,13-14H,9-12H2,(H,26,31)/b18-14+.
What are the key properties of 4-[(E)-[5-oxo-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide?
4-[(E)-[5-oxo-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 444.41 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[5-oxo-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 70158547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).