[2-methoxy-5-[3-oxo-3-[2-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] 2,2,2-trifluoroacetate

C31H31F3N2O5 — CID 77269905

About [2-methoxy-5-[3-oxo-3-[2-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] 2,2,2-trifluoroacetate

[2-methoxy-5-[3-oxo-3-[2-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 77269905) has the molecular formula C31H31F3N2O5 and a molecular weight of 568.59 g/mol. Its IUPAC name is [2-methoxy-5-[3-oxo-3-[2-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-methoxy-5-[3-oxo-3-[2-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] 2,2,2-trifluoroacetate
• PubChem CID: 77269905
• Molecular Formula: C31H31F3N2O5
• Molecular Weight: 568.59 g/mol
• Exact Mass: 568.22
• IUPAC Name: [2-methoxy-5-[3-oxo-3-[2-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] 2,2,2-trifluoroacetate
• SMILES: COc1ccc(C=CC(=O)Nc2ccccc2COc2ccc(CN3CCCCC3)cc2)cc1OC(=O)C(F)(F)F
• InChI: InChI=1S/C31H31F3N2O5/c1-39-27-15-11-22(19-28(27)41-30(38)31(32,33)34)12-16-29(37)35-26-8-4-3-7-24(26)21-40-25-13-9-23(10-14-25)20-36-17-5-2-6-18-36/h3-4,7-16,19H,2,5-6,17-18,20-21H2,1H3,(H,35,37)
• InChIKey: NFMLLDGFWYWCKO-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.59
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[3-oxo-3-[2-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-methoxy-5-[3-oxo-3-[2-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] 2,2,2-trifluoroacetate (CID 77269905) is [2-methoxy-5-[3-oxo-3-[2-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-methoxy-5-[3-oxo-3-[2-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-methoxy-5-[3-oxo-3-[2-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] 2,2,2-trifluoroacetate is COc1ccc(C=CC(=O)Nc2ccccc2COc2ccc(CN3CCCCC3)cc2)cc1OC(=O)C(F)(F)F.

What is the InChIKey of [2-methoxy-5-[3-oxo-3-[2-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] 2,2,2-trifluoroacetate?

The InChIKey is NFMLLDGFWYWCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N2O5/c1-39-27-15-11-22(19-28(27)41-30(38)31(32,33)34)12-16-29(37)35-26-8-4-3-7-24(26)21-40-25-13-9-23(10-14-25)20-36-17-5-2-6-18-36/h3-4,7-16,19H,2,5-6,17-18,20-21H2,1H3,(H,35,37).

What are the key properties of [2-methoxy-5-[3-oxo-3-[2-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] 2,2,2-trifluoroacetate?

[2-methoxy-5-[3-oxo-3-[2-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 568.59 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-5-[3-oxo-3-[2-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 77269905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).