N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

C24H17BrF3N5O — CID 44621663

IUPACN-[3-bromo-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
SMILESCc1ccc(C(=O)Nc2cc(Br)cc(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C24H17BrF3N5O/c1-14-4-5-15(22(34)31-19-11-17(24(26,27)28)10-18(25)12-19)9-21(14)33-23-30-8-6-20(32-23)16-3-2-7-29-13-16/h2-13H,1H3,(H,31,34)(H,30,32,33)
InChIKeyQQWPBSSBHMIOCZ-UHFFFAOYSA-N
MW528.33 g/mol
LogP6.62
Rot. Bonds5

About N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (PubChem CID 44621663) has the molecular formula C24H17BrF3N5O and a molecular weight of 528.33 g/mol. Its IUPAC name is N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[3-bromo-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
PubChem CID44621663
Molecular FormulaC24H17BrF3N5O
Molecular Weight528.33 g/mol
Exact Mass527.06
IUPAC NameN-[3-bromo-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
SMILESCc1ccc(C(=O)Nc2cc(Br)cc(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C24H17BrF3N5O/c1-14-4-5-15(22(34)31-19-11-17(24(26,27)28)10-18(25)12-19)9-21(14)33-23-30-8-6-20(32-23)16-3-2-7-29-13-16/h2-13H,1H3,(H,31,34)(H,30,32,33)
InChIKeyQQWPBSSBHMIOCZ-UHFFFAOYSA-N
XLogP6.62
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.33
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (CID 44621663) is N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is Cc1ccc(C(=O)Nc2cc(Br)cc(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The InChIKey is QQWPBSSBHMIOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrF3N5O/c1-14-4-5-15(22(34)31-19-11-17(24(26,27)28)10-18(25)12-19)9-21(14)33-23-30-8-6-20(32-23)16-3-2-7-29-13-16/h2-13H,1H3,(H,31,34)(H,30,32,33).
What are the key properties of N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide has a molecular weight of 528.33 g/mol, XLogP of 6.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 44621663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).