5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]pyran-4-one

C29H29F3N2O5 — CID 75159588

About 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]pyran-4-one

5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]pyran-4-one (PubChem CID 75159588) has the molecular formula C29H29F3N2O5 and a molecular weight of 542.55 g/mol. Its IUPAC name is 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]pyran-4-one.

Molecular Properties

• Compound Name: 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]pyran-4-one
• PubChem CID: 75159588
• Molecular Formula: C29H29F3N2O5
• Molecular Weight: 542.55 g/mol
• Exact Mass: 542.20
• IUPAC Name: 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]pyran-4-one
• SMILES: Cc1cc(C)cc(COc2coc(CN3CCN(C(=O)C=Cc4ccc(OC(F)(F)F)cc4)CC3)cc2=O)c1
• InChI: InChI=1S/C29H29F3N2O5/c1-20-13-21(2)15-23(14-20)18-38-27-19-37-25(16-26(27)35)17-33-9-11-34(12-10-33)28(36)8-5-22-3-6-24(7-4-22)39-29(30,31)32/h3-8,13-16,19H,9-12,17-18H2,1-2H3
• InChIKey: RXGLQXRDCIAKEA-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 72.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.55
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]pyran-4-one?

The IUPAC name of 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]pyran-4-one (CID 75159588) is 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]pyran-4-one.

What is the SMILES notation for 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]pyran-4-one?

The canonical SMILES for 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]pyran-4-one is Cc1cc(C)cc(COc2coc(CN3CCN(C(=O)C=Cc4ccc(OC(F)(F)F)cc4)CC3)cc2=O)c1.

What is the InChIKey of 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]pyran-4-one?

The InChIKey is RXGLQXRDCIAKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O5/c1-20-13-21(2)15-23(14-20)18-38-27-19-37-25(16-26(27)35)17-33-9-11-34(12-10-33)28(36)8-5-22-3-6-24(7-4-22)39-29(30,31)32/h3-8,13-16,19H,9-12,17-18H2,1-2H3.

What are the key properties of 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]pyran-4-one?

5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]pyran-4-one has a molecular weight of 542.55 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 75159588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).