N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-2,3,4-trifluorobenzamide

C23H18F3N5O2 — CID 122310584

IUPACN-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-2,3,4-trifluorobenzamide
SMILESCc1cc(C)n(-c2cc(Oc3ccc(NC(=O)c4ccc(F)c(F)c4F)cc3)nc(C)n2)n1
InChIInChI=1S/C23H18F3N5O2/c1-12-10-13(2)31(30-12)19-11-20(28-14(3)27-19)33-16-6-4-15(5-7-16)29-23(32)17-8-9-18(24)22(26)21(17)25/h4-11H,1-3H3,(H,29,32)
InChIKeyZLDSRAHAQNKKCE-UHFFFAOYSA-N
MW453.42 g/mol
LogP5.05
Rot. Bonds5

About N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-2,3,4-trifluorobenzamide

N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-2,3,4-trifluorobenzamide (PubChem CID 122310584) has the molecular formula C23H18F3N5O2 and a molecular weight of 453.42 g/mol. Its IUPAC name is N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-2,3,4-trifluorobenzamide.

Molecular Properties

Compound NameN-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-2,3,4-trifluorobenzamide
PubChem CID122310584
Molecular FormulaC23H18F3N5O2
Molecular Weight453.42 g/mol
Exact Mass453.14
IUPAC NameN-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-2,3,4-trifluorobenzamide
SMILESCc1cc(C)n(-c2cc(Oc3ccc(NC(=O)c4ccc(F)c(F)c4F)cc3)nc(C)n2)n1
InChIInChI=1S/C23H18F3N5O2/c1-12-10-13(2)31(30-12)19-11-20(28-14(3)27-19)33-16-6-4-15(5-7-16)29-23(32)17-8-9-18(24)22(26)21(17)25/h4-11H,1-3H3,(H,29,32)
InChIKeyZLDSRAHAQNKKCE-UHFFFAOYSA-N
XLogP5.05
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.42
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-2-phenoxybenzamide
CID 122310503
2-chloro-N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-6-fluorobenzamide
CID 122310357
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenoxy)benzamide
CID 122310602
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(trifluoromethoxy)benzamide
CID 122310577
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 122310563
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3,5-dinitrobenzamide
CID 122310691
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]cyclohexanecarboxamide
CID 122310332
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 122310489
1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122310680
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 122310598
2-(1-adamantyl)-N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]acetamide
CID 122310571
1-(2-chlorophenyl)-3-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]urea
CID 122310417

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-2,3,4-trifluorobenzamide?
The IUPAC name of N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-2,3,4-trifluorobenzamide (CID 122310584) is N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-2,3,4-trifluorobenzamide.
What is the SMILES notation for N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-2,3,4-trifluorobenzamide?
The canonical SMILES for N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-2,3,4-trifluorobenzamide is Cc1cc(C)n(-c2cc(Oc3ccc(NC(=O)c4ccc(F)c(F)c4F)cc3)nc(C)n2)n1.
What is the InChIKey of N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-2,3,4-trifluorobenzamide?
The InChIKey is ZLDSRAHAQNKKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O2/c1-12-10-13(2)31(30-12)19-11-20(28-14(3)27-19)33-16-6-4-15(5-7-16)29-23(32)17-8-9-18(24)22(26)21(17)25/h4-11H,1-3H3,(H,29,32).
What are the key properties of N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-2,3,4-trifluorobenzamide?
N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-2,3,4-trifluorobenzamide has a molecular weight of 453.42 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-2,3,4-trifluorobenzamide is sourced from PubChem (CID 122310584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).