4-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide

C28H26F3N5OS — CID 42826642

About 4-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide

4-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide (PubChem CID 42826642) has the molecular formula C28H26F3N5OS and a molecular weight of 537.61 g/mol. Its IUPAC name is 4-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide
• PubChem CID: 42826642
• Molecular Formula: C28H26F3N5OS
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.18
• IUPAC Name: 4-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide
• SMILES: CN(Cc1ccccc1)c1cc(C(F)(F)F)nc(SCc2ccc(C(=O)NCCc3ccccn3)cc2)n1
• InChI: InChI=1S/C28H26F3N5OS/c1-36(18-20-7-3-2-4-8-20)25-17-24(28(29,30)31)34-27(35-25)38-19-21-10-12-22(13-11-21)26(37)33-16-14-23-9-5-6-15-32-23/h2-13,15,17H,14,16,18-19H2,1H3,(H,33,37)
• InChIKey: XAVSIOFVCMFMSV-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide?

The IUPAC name of 4-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide (CID 42826642) is 4-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide.

What is the SMILES notation for 4-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide?

The canonical SMILES for 4-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide is CN(Cc1ccccc1)c1cc(C(F)(F)F)nc(SCc2ccc(C(=O)NCCc3ccccn3)cc2)n1.

What is the InChIKey of 4-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide?

The InChIKey is XAVSIOFVCMFMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5OS/c1-36(18-20-7-3-2-4-8-20)25-17-24(28(29,30)31)34-27(35-25)38-19-21-10-12-22(13-11-21)26(37)33-16-14-23-9-5-6-15-32-23/h2-13,15,17H,14,16,18-19H2,1H3,(H,33,37).

What are the key properties of 4-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide?

4-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide has a molecular weight of 537.61 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide is sourced from PubChem (CID 42826642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).