N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]-2-(1-ethylpiperidin-4-yl)acetamide

C28H33ClFN5O2 — CID 154457847

About N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]-2-(1-ethylpiperidin-4-yl)acetamide

N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]-2-(1-ethylpiperidin-4-yl)acetamide (PubChem CID 154457847) has the molecular formula C28H33ClFN5O2 and a molecular weight of 526.06 g/mol. Its IUPAC name is N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]-2-(1-ethylpiperidin-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]-2-(1-ethylpiperidin-4-yl)acetamide
• PubChem CID: 154457847
• Molecular Formula: C28H33ClFN5O2
• Molecular Weight: 526.06 g/mol
• Exact Mass: 525.23
• IUPAC Name: N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]-2-(1-ethylpiperidin-4-yl)acetamide
• SMILES: CCN1CCC(CC(=O)NCc2ccc(-c3cc(Nc4ccc(Cl)cc4CF)ccc3O)nc2N)CC1
• InChI: InChI=1S/C28H33ClFN5O2/c1-2-35-11-9-18(10-12-35)13-27(37)32-17-19-3-6-25(34-28(19)31)23-15-22(5-8-26(23)36)33-24-7-4-21(29)14-20(24)16-30/h3-8,14-15,18,33,36H,2,9-13,16-17H2,1H3,(H2,31,34)(H,32,37)
• InChIKey: MMHMODJBUFLXKJ-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 103.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.06
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]-2-(1-ethylpiperidin-4-yl)acetamide?

The IUPAC name of N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]-2-(1-ethylpiperidin-4-yl)acetamide (CID 154457847) is N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]-2-(1-ethylpiperidin-4-yl)acetamide.

What is the SMILES notation for N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]-2-(1-ethylpiperidin-4-yl)acetamide?

The canonical SMILES for N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]-2-(1-ethylpiperidin-4-yl)acetamide is CCN1CCC(CC(=O)NCc2ccc(-c3cc(Nc4ccc(Cl)cc4CF)ccc3O)nc2N)CC1.

What is the InChIKey of N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]-2-(1-ethylpiperidin-4-yl)acetamide?

The InChIKey is MMHMODJBUFLXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN5O2/c1-2-35-11-9-18(10-12-35)13-27(37)32-17-19-3-6-25(34-28(19)31)23-15-22(5-8-26(23)36)33-24-7-4-21(29)14-20(24)16-30/h3-8,14-15,18,33,36H,2,9-13,16-17H2,1H3,(H2,31,34)(H,32,37).

What are the key properties of N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]-2-(1-ethylpiperidin-4-yl)acetamide?

N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]-2-(1-ethylpiperidin-4-yl)acetamide has a molecular weight of 526.06 g/mol, XLogP of 5.64, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-amino-6-[5-[4-chloro-2-(fluoromethyl)anilino]-2-hydroxyphenyl]-3-pyridinyl]methyl]-2-(1-ethylpiperidin-4-yl)acetamide is sourced from PubChem (CID 154457847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).