3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one

C20H28ClF3N4O2 — CID 68592706

About 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one

3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one (PubChem CID 68592706) has the molecular formula C20H28ClF3N4O2 and a molecular weight of 448.92 g/mol. Its IUPAC name is 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one
• PubChem CID: 68592706
• Molecular Formula: C20H28ClF3N4O2
• Molecular Weight: 448.92 g/mol
• Exact Mass: 448.19
• IUPAC Name: 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one
• SMILES: CN1CCN(C2CCN(C(=O)C(O)Cc3cc(Cl)c(N)c(C(F)(F)F)c3)CC2)CC1
• InChI: InChI=1S/C20H28ClF3N4O2/c1-26-6-8-27(9-7-26)14-2-4-28(5-3-14)19(30)17(29)12-13-10-15(20(22,23)24)18(25)16(21)11-13/h10-11,14,17,29H,2-9,12,25H2,1H3
• InChIKey: ASJMXGCKRVBZGB-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 73.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.92
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one?

The IUPAC name of 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one (CID 68592706) is 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one is CN1CCN(C2CCN(C(=O)C(O)Cc3cc(Cl)c(N)c(C(F)(F)F)c3)CC2)CC1.

What is the InChIKey of 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one?

The InChIKey is ASJMXGCKRVBZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClF3N4O2/c1-26-6-8-27(9-7-26)14-2-4-28(5-3-14)19(30)17(29)12-13-10-15(20(22,23)24)18(25)16(21)11-13/h10-11,14,17,29H,2-9,12,25H2,1H3.

What are the key properties of 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one?

3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one has a molecular weight of 448.92 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxy-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 68592706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).