3-N-(6-amino-3-pyridinyl)-4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide

C21H17F3N4O2 — CID 44560547

IUPAC3-N-(6-amino-3-pyridinyl)-4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1ccc(N)nc1
InChIInChI=1S/C21H17F3N4O2/c1-12-5-6-13(9-17(12)20(30)28-16-7-8-18(25)26-11-16)19(29)27-15-4-2-3-14(10-15)21(22,23)24/h2-11H,1H3,(H2,25,26)(H,27,29)(H,28,30)
InChIKeyMAXWPKHIRAUGLM-UHFFFAOYSA-N
MW414.39 g/mol
LogP4.50
Rot. Bonds4

About 3-N-(6-amino-3-pyridinyl)-4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide

3-N-(6-amino-3-pyridinyl)-4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide (PubChem CID 44560547) has the molecular formula C21H17F3N4O2 and a molecular weight of 414.39 g/mol. Its IUPAC name is 3-N-(6-amino-3-pyridinyl)-4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-(6-amino-3-pyridinyl)-4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
PubChem CID44560547
Molecular FormulaC21H17F3N4O2
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC Name3-N-(6-amino-3-pyridinyl)-4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1ccc(N)nc1
InChIInChI=1S/C21H17F3N4O2/c1-12-5-6-13(9-17(12)20(30)28-16-7-8-18(25)26-11-16)19(29)27-15-4-2-3-14(10-15)21(22,23)24/h2-11H,1H3,(H2,25,26)(H,27,29)(H,28,30)
InChIKeyMAXWPKHIRAUGLM-UHFFFAOYSA-N
XLogP4.50
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-(6-amino-3-pyridinyl)-4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-(6-amino-3-pyridinyl)-4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide (CID 44560547) is 3-N-(6-amino-3-pyridinyl)-4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-(6-amino-3-pyridinyl)-4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-(6-amino-3-pyridinyl)-4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1ccc(N)nc1.
What is the InChIKey of 3-N-(6-amino-3-pyridinyl)-4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
The InChIKey is MAXWPKHIRAUGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2/c1-12-5-6-13(9-17(12)20(30)28-16-7-8-18(25)26-11-16)19(29)27-15-4-2-3-14(10-15)21(22,23)24/h2-11H,1H3,(H2,25,26)(H,27,29)(H,28,30).
What are the key properties of 3-N-(6-amino-3-pyridinyl)-4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide?
3-N-(6-amino-3-pyridinyl)-4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide has a molecular weight of 414.39 g/mol, XLogP of 4.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(6-amino-3-pyridinyl)-4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 44560547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).