2,2,2-trifluoro-N-[3-[4-phenyl-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide

C25H18F9N5O4S — CID 87333021

About 2,2,2-trifluoro-N-[3-[4-phenyl-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide

2,2,2-trifluoro-N-[3-[4-phenyl-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide (PubChem CID 87333021) has the molecular formula C25H18F9N5O4S and a molecular weight of 655.50 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-[4-phenyl-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[3-[4-phenyl-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide
• PubChem CID: 87333021
• Molecular Formula: C25H18F9N5O4S
• Molecular Weight: 655.50 g/mol
• Exact Mass: 655.09
• IUPAC Name: 2,2,2-trifluoro-N-[3-[4-phenyl-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide
• SMILES: O=C(NS(=O)(=O)c1cccc(-c2c(-c3ccccc3)nc(C(F)(F)F)nc2N2CCN(C(=O)C(F)(F)F)CC2)c1)C(F)(F)F
• InChI: InChI=1S/C25H18F9N5O4S/c26-23(27,28)20-35-18(14-5-2-1-3-6-14)17(19(36-20)38-9-11-39(12-10-38)22(41)25(32,33)34)15-7-4-8-16(13-15)44(42,43)37-21(40)24(29,30)31/h1-8,13H,9-12H2,(H,37,40)
• InChIKey: ZPIUCDFDXLDCRD-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 112.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.50
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-[4-phenyl-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide?

The IUPAC name of 2,2,2-trifluoro-N-[3-[4-phenyl-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide (CID 87333021) is 2,2,2-trifluoro-N-[3-[4-phenyl-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[3-[4-phenyl-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide?

The canonical SMILES for 2,2,2-trifluoro-N-[3-[4-phenyl-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide is O=C(NS(=O)(=O)c1cccc(-c2c(-c3ccccc3)nc(C(F)(F)F)nc2N2CCN(C(=O)C(F)(F)F)CC2)c1)C(F)(F)F.

What is the InChIKey of 2,2,2-trifluoro-N-[3-[4-phenyl-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide?

The InChIKey is ZPIUCDFDXLDCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F9N5O4S/c26-23(27,28)20-35-18(14-5-2-1-3-6-14)17(19(36-20)38-9-11-39(12-10-38)22(41)25(32,33)34)15-7-4-8-16(13-15)44(42,43)37-21(40)24(29,30)31/h1-8,13H,9-12H2,(H,37,40).

What are the key properties of 2,2,2-trifluoro-N-[3-[4-phenyl-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide?

2,2,2-trifluoro-N-[3-[4-phenyl-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide has a molecular weight of 655.50 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[3-[4-phenyl-6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide is sourced from PubChem (CID 87333021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).