N,3-dimethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C25H28F3N5O3S — CID 58506333

About N,3-dimethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

N,3-dimethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58506333) has the molecular formula C25H28F3N5O3S and a molecular weight of 535.59 g/mol. Its IUPAC name is N,3-dimethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N,3-dimethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• PubChem CID: 58506333
• Molecular Formula: C25H28F3N5O3S
• Molecular Weight: 535.59 g/mol
• Exact Mass: 535.19
• IUPAC Name: N,3-dimethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• SMILES: CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(CCc3ccc(C)cc3N(C)S(C)(=O)=O)n2)c(C)c1
• InChI: InChI=1S/C25H28F3N5O3S/c1-15-6-7-17(22(12-15)33(4)37(5,35)36)8-11-21-19(25(26,27)28)14-30-24(32-21)31-20-10-9-18(13-16(20)2)23(34)29-3/h6-7,9-10,12-14H,8,11H2,1-5H3,(H,29,34)(H,30,31,32)
• InChIKey: WABOWBQUGJSVTP-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.59
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The IUPAC name of N,3-dimethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 58506333) is N,3-dimethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for N,3-dimethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for N,3-dimethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(CCc3ccc(C)cc3N(C)S(C)(=O)=O)n2)c(C)c1.

What is the InChIKey of N,3-dimethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The InChIKey is WABOWBQUGJSVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O3S/c1-15-6-7-17(22(12-15)33(4)37(5,35)36)8-11-21-19(25(26,27)28)14-30-24(32-21)31-20-10-9-18(13-16(20)2)23(34)29-3/h6-7,9-10,12-14H,8,11H2,1-5H3,(H,29,34)(H,30,31,32).

What are the key properties of N,3-dimethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

N,3-dimethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 535.59 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,3-dimethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58506333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).