N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl]benzamide

C28H22ClF3N4O4 — CID 86280455

About N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl]benzamide

N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl]benzamide (PubChem CID 86280455) has the molecular formula C28H22ClF3N4O4 and a molecular weight of 570.96 g/mol. Its IUPAC name is N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl]benzamide
• PubChem CID: 86280455
• Molecular Formula: C28H22ClF3N4O4
• Molecular Weight: 570.96 g/mol
• Exact Mass: 570.13
• IUPAC Name: N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl]benzamide
• SMILES: Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1
• InChI: InChI=1S/C28H22ClF3N4O4/c1-16-13-34-27(29)35-24(16)19-6-8-20(9-7-19)36(25(39)22-11-10-21(37)12-23(22)38)15-18-4-2-17(3-5-18)14-33-26(40)28(30,31)32/h2-13,37-38H,14-15H2,1H3,(H,33,40)
• InChIKey: JGLCKAMQSKRYAP-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 115.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.96
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl]benzamide?

The IUPAC name of N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl]benzamide (CID 86280455) is N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl]benzamide.

What is the SMILES notation for N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl]benzamide?

The canonical SMILES for N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl]benzamide is Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1.

What is the InChIKey of N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl]benzamide?

The InChIKey is JGLCKAMQSKRYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF3N4O4/c1-16-13-34-27(29)35-24(16)19-6-8-20(9-7-19)36(25(39)22-11-10-21(37)12-23(22)38)15-18-4-2-17(3-5-18)14-33-26(40)28(30,31)32/h2-13,37-38H,14-15H2,1H3,(H,33,40).

What are the key properties of N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl]benzamide?

N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl]benzamide has a molecular weight of 570.96 g/mol, XLogP of 5.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]methyl]benzamide is sourced from PubChem (CID 86280455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).