N-[4-(3-chlorophenyl)pyrimidin-2-yl]-2-(2-methoxyethoxy)-N-[4-(trifluoromethyl)phenyl]acetamide

C22H19ClF3N3O3 — CID 71051052

IUPACN-[4-(3-chlorophenyl)pyrimidin-2-yl]-2-(2-methoxyethoxy)-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCOCCOCC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C22H19ClF3N3O3/c1-31-11-12-32-14-20(30)29(18-7-5-16(6-8-18)22(24,25)26)21-27-10-9-19(28-21)15-3-2-4-17(23)13-15/h2-10,13H,11-12,14H2,1H3
InChIKeyKLRAYGUEWFLESQ-UHFFFAOYSA-N
MW465.86 g/mol
LogP5.14
Rot. Bonds8

About N-[4-(3-chlorophenyl)pyrimidin-2-yl]-2-(2-methoxyethoxy)-N-[4-(trifluoromethyl)phenyl]acetamide

N-[4-(3-chlorophenyl)pyrimidin-2-yl]-2-(2-methoxyethoxy)-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 71051052) has the molecular formula C22H19ClF3N3O3 and a molecular weight of 465.86 g/mol. Its IUPAC name is N-[4-(3-chlorophenyl)pyrimidin-2-yl]-2-(2-methoxyethoxy)-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(3-chlorophenyl)pyrimidin-2-yl]-2-(2-methoxyethoxy)-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID71051052
Molecular FormulaC22H19ClF3N3O3
Molecular Weight465.86 g/mol
Exact Mass465.11
IUPAC NameN-[4-(3-chlorophenyl)pyrimidin-2-yl]-2-(2-methoxyethoxy)-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCOCCOCC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C22H19ClF3N3O3/c1-31-11-12-32-14-20(30)29(18-7-5-16(6-8-18)22(24,25)26)21-27-10-9-19(28-21)15-3-2-4-17(23)13-15/h2-10,13H,11-12,14H2,1H3
InChIKeyKLRAYGUEWFLESQ-UHFFFAOYSA-N
XLogP5.14
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.86
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chlorophenyl)pyrimidin-2-yl]-2-(2-methoxyethoxy)-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[4-(3-chlorophenyl)pyrimidin-2-yl]-2-(2-methoxyethoxy)-N-[4-(trifluoromethyl)phenyl]acetamide (CID 71051052) is N-[4-(3-chlorophenyl)pyrimidin-2-yl]-2-(2-methoxyethoxy)-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[4-(3-chlorophenyl)pyrimidin-2-yl]-2-(2-methoxyethoxy)-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[4-(3-chlorophenyl)pyrimidin-2-yl]-2-(2-methoxyethoxy)-N-[4-(trifluoromethyl)phenyl]acetamide is COCCOCC(=O)N(c1ccc(C(F)(F)F)cc1)c1nccc(-c2cccc(Cl)c2)n1.
What is the InChIKey of N-[4-(3-chlorophenyl)pyrimidin-2-yl]-2-(2-methoxyethoxy)-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is KLRAYGUEWFLESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O3/c1-31-11-12-32-14-20(30)29(18-7-5-16(6-8-18)22(24,25)26)21-27-10-9-19(28-21)15-3-2-4-17(23)13-15/h2-10,13H,11-12,14H2,1H3.
What are the key properties of N-[4-(3-chlorophenyl)pyrimidin-2-yl]-2-(2-methoxyethoxy)-N-[4-(trifluoromethyl)phenyl]acetamide?
N-[4-(3-chlorophenyl)pyrimidin-2-yl]-2-(2-methoxyethoxy)-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 465.86 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chlorophenyl)pyrimidin-2-yl]-2-(2-methoxyethoxy)-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 71051052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).