N-(2,6-dimethylphenyl)-4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide

C26H20F4N4O2 — CID 72724858

IUPACN-(2,6-dimethylphenyl)-4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
SMILESCc1cccc(C)c1NC(=O)c1ccc(Nc2ncc(F)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C26H20F4N4O2/c1-15-4-3-5-16(2)22(15)33-24(35)18-6-10-19(11-7-18)32-25-31-14-21(27)23(34-25)17-8-12-20(13-9-17)36-26(28,29)30/h3-14H,1-2H3,(H,33,35)(H,31,32,34)
InChIKeyGAVQYOLIJNDBBO-UHFFFAOYSA-N
MW496.46 g/mol
LogP6.79
Rot. Bonds6

About N-(2,6-dimethylphenyl)-4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide

N-(2,6-dimethylphenyl)-4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide (PubChem CID 72724858) has the molecular formula C26H20F4N4O2 and a molecular weight of 496.46 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
PubChem CID72724858
Molecular FormulaC26H20F4N4O2
Molecular Weight496.46 g/mol
Exact Mass496.15
IUPAC NameN-(2,6-dimethylphenyl)-4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
SMILESCc1cccc(C)c1NC(=O)c1ccc(Nc2ncc(F)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C26H20F4N4O2/c1-15-4-3-5-16(2)22(15)33-24(35)18-6-10-19(11-7-18)32-25-31-14-21(27)23(34-25)17-8-12-20(13-9-17)36-26(28,29)30/h3-14H,1-2H3,(H,33,35)(H,31,32,34)
InChIKeyGAVQYOLIJNDBBO-UHFFFAOYSA-N
XLogP6.79
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.46
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide (CID 72724858) is N-(2,6-dimethylphenyl)-4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide is Cc1cccc(C)c1NC(=O)c1ccc(Nc2ncc(F)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The InChIKey is GAVQYOLIJNDBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N4O2/c1-15-4-3-5-16(2)22(15)33-24(35)18-6-10-19(11-7-18)32-25-31-14-21(27)23(34-25)17-8-12-20(13-9-17)36-26(28,29)30/h3-14H,1-2H3,(H,33,35)(H,31,32,34).
What are the key properties of N-(2,6-dimethylphenyl)-4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
N-(2,6-dimethylphenyl)-4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide has a molecular weight of 496.46 g/mol, XLogP of 6.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 72724858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).