3-N-(2-acetamidopyrimidin-5-yl)-4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide

C22H18F3N5O3 — CID 44560587

IUPAC3-N-(2-acetamidopyrimidin-5-yl)-4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
SMILESCC(=O)Nc1ncc(NC(=O)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cn1
InChIInChI=1S/C22H18F3N5O3/c1-12-6-7-14(19(32)29-16-5-3-4-15(9-16)22(23,24)25)8-18(12)20(33)30-17-10-26-21(27-11-17)28-13(2)31/h3-11H,1-2H3,(H,29,32)(H,30,33)(H,26,27,28,31)
InChIKeyZGLMCRPSORXWEG-UHFFFAOYSA-N
MW457.41 g/mol
LogP4.27
Rot. Bonds5

About 3-N-(2-acetamidopyrimidin-5-yl)-4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide

3-N-(2-acetamidopyrimidin-5-yl)-4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide (PubChem CID 44560587) has the molecular formula C22H18F3N5O3 and a molecular weight of 457.41 g/mol. Its IUPAC name is 3-N-(2-acetamidopyrimidin-5-yl)-4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-(2-acetamidopyrimidin-5-yl)-4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
PubChem CID44560587
Molecular FormulaC22H18F3N5O3
Molecular Weight457.41 g/mol
Exact Mass457.14
IUPAC Name3-N-(2-acetamidopyrimidin-5-yl)-4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
SMILESCC(=O)Nc1ncc(NC(=O)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cn1
InChIInChI=1S/C22H18F3N5O3/c1-12-6-7-14(19(32)29-16-5-3-4-15(9-16)22(23,24)25)8-18(12)20(33)30-17-10-26-21(27-11-17)28-13(2)31/h3-11H,1-2H3,(H,29,32)(H,30,33)(H,26,27,28,31)
InChIKeyZGLMCRPSORXWEG-UHFFFAOYSA-N
XLogP4.27
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-(2-acetamidopyrimidin-5-yl)-4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-(2-acetamidopyrimidin-5-yl)-4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide (CID 44560587) is 3-N-(2-acetamidopyrimidin-5-yl)-4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-(2-acetamidopyrimidin-5-yl)-4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-(2-acetamidopyrimidin-5-yl)-4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide is CC(=O)Nc1ncc(NC(=O)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cn1.
What is the InChIKey of 3-N-(2-acetamidopyrimidin-5-yl)-4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
The InChIKey is ZGLMCRPSORXWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O3/c1-12-6-7-14(19(32)29-16-5-3-4-15(9-16)22(23,24)25)8-18(12)20(33)30-17-10-26-21(27-11-17)28-13(2)31/h3-11H,1-2H3,(H,29,32)(H,30,33)(H,26,27,28,31).
What are the key properties of 3-N-(2-acetamidopyrimidin-5-yl)-4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
3-N-(2-acetamidopyrimidin-5-yl)-4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide has a molecular weight of 457.41 g/mol, XLogP of 4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-acetamidopyrimidin-5-yl)-4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 44560587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).