N-[5-[2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;formic acid

C27H30F2N2O6 — CID 24880071

About N-[5-[2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;formic acid

N-[5-[2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;formic acid (PubChem CID 24880071) has the molecular formula C27H30F2N2O6 and a molecular weight of 516.54 g/mol. Its IUPAC name is N-[5-[2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;formic acid.

Molecular Properties

• Compound Name: N-[5-[2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;formic acid
• PubChem CID: 24880071
• Molecular Formula: C27H30F2N2O6
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.21
• IUPAC Name: N-[5-[2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;formic acid
• SMILES: CC(Cc1ccc(OCC(F)(F)c2ccccc2)cc1)NCC(O)c1ccc(O)c(NC=O)c1.O=CO
• InChI: InChI=1S/C26H28F2N2O4.CH2O2/c1-18(29-15-25(33)20-9-12-24(32)23(14-20)30-17-31)13-19-7-10-22(11-8-19)34-16-26(27,28)21-5-3-2-4-6-21;2-1-3/h2-12,14,17-18,25,29,32-33H,13,15-16H2,1H3,(H,30,31);1H,(H,2,3)
• InChIKey: RHZCSLPHRJGSBS-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 128.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;formic acid?

The IUPAC name of N-[5-[2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;formic acid (CID 24880071) is N-[5-[2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;formic acid.

What is the SMILES notation for N-[5-[2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;formic acid?

The canonical SMILES for N-[5-[2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;formic acid is CC(Cc1ccc(OCC(F)(F)c2ccccc2)cc1)NCC(O)c1ccc(O)c(NC=O)c1.O=CO.

What is the InChIKey of N-[5-[2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;formic acid?

The InChIKey is RHZCSLPHRJGSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2O4.CH2O2/c1-18(29-15-25(33)20-9-12-24(32)23(14-20)30-17-31)13-19-7-10-22(11-8-19)34-16-26(27,28)21-5-3-2-4-6-21;2-1-3/h2-12,14,17-18,25,29,32-33H,13,15-16H2,1H3,(H,30,31);1H,(H,2,3).

What are the key properties of N-[5-[2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;formic acid?

N-[5-[2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;formic acid has a molecular weight of 516.54 g/mol, XLogP of 4.09, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;formic acid is sourced from PubChem (CID 24880071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).