2,3,4-trifluoro-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide

C21H15F3N6O — CID 122291877

IUPAC2,3,4-trifluoro-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide
SMILESCc1nccn1-c1cc(Nc2ccc(NC(=O)c3ccc(F)c(F)c3F)cc2)ncn1
InChIInChI=1S/C21H15F3N6O/c1-12-25-8-9-30(12)18-10-17(26-11-27-18)28-13-2-4-14(5-3-13)29-21(31)15-6-7-16(22)20(24)19(15)23/h2-11H,1H3,(H,29,31)(H,26,27,28)
InChIKeyMQLNGEGFNXCQAH-UHFFFAOYSA-N
MW424.39 g/mol
LogP4.38
Rot. Bonds5

About 2,3,4-trifluoro-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide

2,3,4-trifluoro-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide (PubChem CID 122291877) has the molecular formula C21H15F3N6O and a molecular weight of 424.39 g/mol. Its IUPAC name is 2,3,4-trifluoro-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name2,3,4-trifluoro-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide
PubChem CID122291877
Molecular FormulaC21H15F3N6O
Molecular Weight424.39 g/mol
Exact Mass424.13
IUPAC Name2,3,4-trifluoro-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide
SMILESCc1nccn1-c1cc(Nc2ccc(NC(=O)c3ccc(F)c(F)c3F)cc2)ncn1
InChIInChI=1S/C21H15F3N6O/c1-12-25-8-9-30(12)18-10-17(26-11-27-18)28-13-2-4-14(5-3-13)29-21(31)15-6-7-16(22)20(24)19(15)23/h2-11H,1H3,(H,29,31)(H,26,27,28)
InChIKeyMQLNGEGFNXCQAH-UHFFFAOYSA-N
XLogP4.38
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide
CID 121073969
4-iodo-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide
CID 121073990
N-(4-fluorophenyl)-6-(2-methylimidazol-1-yl)pyrimidin-4-amine
CID 154829351
4-methyl-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-1,3-thiazole-5-carboxamide
CID 122291920
N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-3,5-dinitrobenzamide
CID 121073995
1-(3,4-dimethylphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea
CID 121074302
N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]cyclobutanecarboxamide
CID 122291838
2-(4-chlorophenoxy)-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 121073975
N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-pyrrol-1-ylacetamide
CID 122291908
N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide
CID 121073957
1-(3-chloro-4-methylphenyl)-3-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]urea
CID 121074292
N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-phenoxyacetamide
CID 121073956

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide?
The IUPAC name of 2,3,4-trifluoro-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide (CID 122291877) is 2,3,4-trifluoro-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide.
What is the SMILES notation for 2,3,4-trifluoro-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide?
The canonical SMILES for 2,3,4-trifluoro-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide is Cc1nccn1-c1cc(Nc2ccc(NC(=O)c3ccc(F)c(F)c3F)cc2)ncn1.
What is the InChIKey of 2,3,4-trifluoro-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide?
The InChIKey is MQLNGEGFNXCQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O/c1-12-25-8-9-30(12)18-10-17(26-11-27-18)28-13-2-4-14(5-3-13)29-21(31)15-6-7-16(22)20(24)19(15)23/h2-11H,1H3,(H,29,31)(H,26,27,28).
What are the key properties of 2,3,4-trifluoro-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide?
2,3,4-trifluoro-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide has a molecular weight of 424.39 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzamide is sourced from PubChem (CID 122291877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).