3-(2,4-difluoro-3-hydroxyphenyl)-N-[2-[(3-piperidin-4-yloxyphenoxy)methyl]phenyl]prop-2-enamide

C27H26F2N2O4 — CID 67338306

About 3-(2,4-difluoro-3-hydroxyphenyl)-N-[2-[(3-piperidin-4-yloxyphenoxy)methyl]phenyl]prop-2-enamide

3-(2,4-difluoro-3-hydroxyphenyl)-N-[2-[(3-piperidin-4-yloxyphenoxy)methyl]phenyl]prop-2-enamide (PubChem CID 67338306) has the molecular formula C27H26F2N2O4 and a molecular weight of 480.51 g/mol. Its IUPAC name is 3-(2,4-difluoro-3-hydroxyphenyl)-N-[2-[(3-piperidin-4-yloxyphenoxy)methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(2,4-difluoro-3-hydroxyphenyl)-N-[2-[(3-piperidin-4-yloxyphenoxy)methyl]phenyl]prop-2-enamide
• PubChem CID: 67338306
• Molecular Formula: C27H26F2N2O4
• Molecular Weight: 480.51 g/mol
• Exact Mass: 480.19
• IUPAC Name: 3-(2,4-difluoro-3-hydroxyphenyl)-N-[2-[(3-piperidin-4-yloxyphenoxy)methyl]phenyl]prop-2-enamide
• SMILES: O=C(C=Cc1ccc(F)c(O)c1F)Nc1ccccc1COc1cccc(OC2CCNCC2)c1
• InChI: InChI=1S/C27H26F2N2O4/c28-23-10-8-18(26(29)27(23)33)9-11-25(32)31-24-7-2-1-4-19(24)17-34-21-5-3-6-22(16-21)35-20-12-14-30-15-13-20/h1-11,16,20,30,33H,12-15,17H2,(H,31,32)
• InChIKey: WBCOAFXNJNQWPX-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 79.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.51
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluoro-3-hydroxyphenyl)-N-[2-[(3-piperidin-4-yloxyphenoxy)methyl]phenyl]prop-2-enamide?

The IUPAC name of 3-(2,4-difluoro-3-hydroxyphenyl)-N-[2-[(3-piperidin-4-yloxyphenoxy)methyl]phenyl]prop-2-enamide (CID 67338306) is 3-(2,4-difluoro-3-hydroxyphenyl)-N-[2-[(3-piperidin-4-yloxyphenoxy)methyl]phenyl]prop-2-enamide.

What is the SMILES notation for 3-(2,4-difluoro-3-hydroxyphenyl)-N-[2-[(3-piperidin-4-yloxyphenoxy)methyl]phenyl]prop-2-enamide?

The canonical SMILES for 3-(2,4-difluoro-3-hydroxyphenyl)-N-[2-[(3-piperidin-4-yloxyphenoxy)methyl]phenyl]prop-2-enamide is O=C(C=Cc1ccc(F)c(O)c1F)Nc1ccccc1COc1cccc(OC2CCNCC2)c1.

What is the InChIKey of 3-(2,4-difluoro-3-hydroxyphenyl)-N-[2-[(3-piperidin-4-yloxyphenoxy)methyl]phenyl]prop-2-enamide?

The InChIKey is WBCOAFXNJNQWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N2O4/c28-23-10-8-18(26(29)27(23)33)9-11-25(32)31-24-7-2-1-4-19(24)17-34-21-5-3-6-22(16-21)35-20-12-14-30-15-13-20/h1-11,16,20,30,33H,12-15,17H2,(H,31,32).

What are the key properties of 3-(2,4-difluoro-3-hydroxyphenyl)-N-[2-[(3-piperidin-4-yloxyphenoxy)methyl]phenyl]prop-2-enamide?

3-(2,4-difluoro-3-hydroxyphenyl)-N-[2-[(3-piperidin-4-yloxyphenoxy)methyl]phenyl]prop-2-enamide has a molecular weight of 480.51 g/mol, XLogP of 5.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-difluoro-3-hydroxyphenyl)-N-[2-[(3-piperidin-4-yloxyphenoxy)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 67338306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).