4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide

C24H18F3N5O — CID 11518031

IUPAC4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1
InChIInChI=1S/C24H18F3N5O/c1-15-7-8-16(23(33)31-18-5-2-4-17(13-18)24(25,26)27)12-21(15)32-22-19(6-3-10-29-22)20-9-11-28-14-30-20/h2-14H,1H3,(H,29,32)(H,31,33)
InChIKeyHTUPONJUVMCVCW-UHFFFAOYSA-N
MW449.44 g/mol
LogP5.86
Rot. Bonds5

About 4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide

4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 11518031) has the molecular formula C24H18F3N5O and a molecular weight of 449.44 g/mol. Its IUPAC name is 4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID11518031
Molecular FormulaC24H18F3N5O
Molecular Weight449.44 g/mol
Exact Mass449.15
IUPAC Name4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1
InChIInChI=1S/C24H18F3N5O/c1-15-7-8-16(23(33)31-18-5-2-4-17(13-18)24(25,26)27)12-21(15)32-22-19(6-3-10-29-22)20-9-11-28-14-30-20/h2-14H,1H3,(H,29,32)(H,31,33)
InChIKeyHTUPONJUVMCVCW-UHFFFAOYSA-N
XLogP5.86
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.44
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 11518031) is 4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1.
What is the InChIKey of 4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is HTUPONJUVMCVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O/c1-15-7-8-16(23(33)31-18-5-2-4-17(13-18)24(25,26)27)12-21(15)32-22-19(6-3-10-29-22)20-9-11-28-14-30-20/h2-14H,1H3,(H,29,32)(H,31,33).
What are the key properties of 4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 449.44 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 11518031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).