ZNRQAJJHCOYSLL-UHFFFAOYSA-N

C₂₀H₁₆ClF₃N₄O₂ — CID 58674702

About ZNRQAJJHCOYSLL-UHFFFAOYSA-N

ZNRQAJJHCOYSLL-UHFFFAOYSA-N (PubChem CID 58674702) has the molecular formula C₂₀H₁₆ClF₃N₄O₂ and a molecular weight of 436.82 g/mol. Its IUPAC name is 3-[3-(6-aminopyrimidin-4-yl)oxyphenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: ZNRQAJJHCOYSLL-UHFFFAOYSA-N
• PubChem CID: 58674702
• Molecular Formula: C₂₀H₁₆ClF₃N₄O₂
• Molecular Weight: 436.82 g/mol
• Exact Mass: 436.09
• IUPAC Name: 3-[3-(6-aminopyrimidin-4-yl)oxyphenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
• SMILES: Nc1cc(Oc2cccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ncn1
• InChI: InChI=1S/C20H16ClF3N4O2/c21-16-6-5-13(9-15(16)20(22,23)24)28-18(29)7-4-12-2-1-3-14(8-12)30-19-10-17(25)26-11-27-19/h1-3,5-6,8-11H,4,7H2,(H,28,29)(H2,25,26,27)
• InChIKey: ZNRQAJJHCOYSLL-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 90.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.82
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ZNRQAJJHCOYSLL-UHFFFAOYSA-N?

The IUPAC name of ZNRQAJJHCOYSLL-UHFFFAOYSA-N (CID 58674702) is 3-[3-(6-aminopyrimidin-4-yl)oxyphenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide.

What is the SMILES notation for ZNRQAJJHCOYSLL-UHFFFAOYSA-N?

The canonical SMILES for ZNRQAJJHCOYSLL-UHFFFAOYSA-N is Nc1cc(Oc2cccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ncn1.

What is the InChIKey of ZNRQAJJHCOYSLL-UHFFFAOYSA-N?

The InChIKey is ZNRQAJJHCOYSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O2/c21-16-6-5-13(9-15(16)20(22,23)24)28-18(29)7-4-12-2-1-3-14(8-12)30-19-10-17(25)26-11-27-19/h1-3,5-6,8-11H,4,7H2,(H,28,29)(H2,25,26,27).

What are the key properties of ZNRQAJJHCOYSLL-UHFFFAOYSA-N?

ZNRQAJJHCOYSLL-UHFFFAOYSA-N has a molecular weight of 436.82 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ZNRQAJJHCOYSLL-UHFFFAOYSA-N is sourced from PubChem (CID 58674702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58674702 — identifiers, structure, computed properties (public domain)

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