2-chloro-N-[3-[[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]amino]phenyl]acetamide

C₂₈H₂₁Cl₂F₃N₄O₃ — CID 58434716

About 2-chloro-N-[3-[[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]amino]phenyl]acetamide

2-chloro-N-[3-[[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 58434716) has the molecular formula C₂₈H₂₁Cl₂F₃N₄O₃ and a molecular weight of 589.40 g/mol. Its IUPAC name is 2-chloro-N-[3-[[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-[[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]amino]phenyl]acetamide
• PubChem CID: 58434716
• Molecular Formula: C₂₈H₂₁Cl₂F₃N₄O₃
• Molecular Weight: 589.40 g/mol
• Exact Mass: 588.09
• IUPAC Name: 2-chloro-N-[3-[[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]amino]phenyl]acetamide
• SMILES: O=C(Cc1ccc(Oc2cc(Nc3cccc(NC(=O)CCl)c3)ncn2)cc1)Cc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C28H21Cl2F3N4O3/c29-15-26(39)37-20-3-1-2-19(13-20)36-25-14-27(35-16-34-25)40-22-7-4-17(5-8-22)10-21(38)11-18-6-9-24(30)23(12-18)28(31,32)33/h1-9,12-14,16H,10-11,15H2,(H,37,39)(H,34,35,36)
• InChIKey: YGMULVGUIJBEEF-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.40
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]amino]phenyl]acetamide?

The IUPAC name of 2-chloro-N-[3-[[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]amino]phenyl]acetamide (CID 58434716) is 2-chloro-N-[3-[[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]amino]phenyl]acetamide.

What is the SMILES notation for 2-chloro-N-[3-[[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]amino]phenyl]acetamide?

The canonical SMILES for 2-chloro-N-[3-[[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]amino]phenyl]acetamide is O=C(Cc1ccc(Oc2cc(Nc3cccc(NC(=O)CCl)c3)ncn2)cc1)Cc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 2-chloro-N-[3-[[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]amino]phenyl]acetamide?

The InChIKey is YGMULVGUIJBEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2F3N4O3/c29-15-26(39)37-20-3-1-2-19(13-20)36-25-14-27(35-16-34-25)40-22-7-4-17(5-8-22)10-21(38)11-18-6-9-24(30)23(12-18)28(31,32)33/h1-9,12-14,16H,10-11,15H2,(H,37,39)(H,34,35,36).

What are the key properties of 2-chloro-N-[3-[[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]amino]phenyl]acetamide?

2-chloro-N-[3-[[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 589.40 g/mol, XLogP of 7.22, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-[[6-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 58434716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58434716 — identifiers, structure, computed properties (public domain)

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