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

C20H15F3N4O2 — CID 44560451

IUPAC4-methyl-3-N-pyrimidin-5-yl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cncnc1
InChIInChI=1S/C20H15F3N4O2/c1-12-5-6-13(7-17(12)19(29)27-16-9-24-11-25-10-16)18(28)26-15-4-2-3-14(8-15)20(21,22)23/h2-11H,1H3,(H,26,28)(H,27,29)
InChIKeyRITKUWAOEQBXTJ-UHFFFAOYSA-N
MW400.36 g/mol
LogP4.31
Rot. Bonds4

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

4-methyl-3-N-pyrimidin-5-yl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide (PubChem CID 44560451) has the molecular formula C20H15F3N4O2 and a molecular weight of 400.36 g/mol. Its IUPAC name is 4-methyl-3-N-pyrimidin-5-yl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name4-methyl-3-N-pyrimidin-5-yl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
PubChem CID44560451
Molecular FormulaC20H15F3N4O2
Molecular Weight400.36 g/mol
Exact Mass400.11
IUPAC Name4-methyl-3-N-pyrimidin-5-yl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cncnc1
InChIInChI=1S/C20H15F3N4O2/c1-12-5-6-13(7-17(12)19(29)27-16-9-24-11-25-10-16)18(28)26-15-4-2-3-14(8-15)20(21,22)23/h2-11H,1H3,(H,26,28)(H,27,29)
InChIKeyRITKUWAOEQBXTJ-UHFFFAOYSA-N
XLogP4.31
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-N-pyrimidin-5-yl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 4-methyl-3-N-pyrimidin-5-yl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide (CID 44560451) is 4-methyl-3-N-pyrimidin-5-yl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 4-methyl-3-N-pyrimidin-5-yl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 4-methyl-3-N-pyrimidin-5-yl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cncnc1.
What is the InChIKey of 4-methyl-3-N-pyrimidin-5-yl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
The InChIKey is RITKUWAOEQBXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2/c1-12-5-6-13(7-17(12)19(29)27-16-9-24-11-25-10-16)18(28)26-15-4-2-3-14(8-15)20(21,22)23/h2-11H,1H3,(H,26,28)(H,27,29).
What are the key properties of 4-methyl-3-N-pyrimidin-5-yl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
4-methyl-3-N-pyrimidin-5-yl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide has a molecular weight of 400.36 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-N-pyrimidin-5-yl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 44560451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).