4-(2,6-dimethoxypyrimidin-4-yl)-1-[3-(4-fluorophenyl)phenyl]sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide

C31H29F4N5O6S — CID 54585944

About 4-(2,6-dimethoxypyrimidin-4-yl)-1-[3-(4-fluorophenyl)phenyl]sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide

4-(2,6-dimethoxypyrimidin-4-yl)-1-[3-(4-fluorophenyl)phenyl]sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide (PubChem CID 54585944) has the molecular formula C31H29F4N5O6S and a molecular weight of 675.66 g/mol. Its IUPAC name is 4-(2,6-dimethoxypyrimidin-4-yl)-1-[3-(4-fluorophenyl)phenyl]sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(2,6-dimethoxypyrimidin-4-yl)-1-[3-(4-fluorophenyl)phenyl]sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide
• PubChem CID: 54585944
• Molecular Formula: C31H29F4N5O6S
• Molecular Weight: 675.66 g/mol
• Exact Mass: 675.18
• IUPAC Name: 4-(2,6-dimethoxypyrimidin-4-yl)-1-[3-(4-fluorophenyl)phenyl]sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide
• SMILES: COc1cc(N2CCN(S(=O)(=O)c3cccc(-c4ccc(F)cc4)c3)C(C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)nc(OC)n1
• InChI: InChI=1S/C31H29F4N5O6S/c1-44-28-17-27(37-30(38-28)45-2)39-14-15-40(47(42,43)25-5-3-4-22(16-25)21-8-10-23(32)11-9-21)26(19-39)29(41)36-18-20-6-12-24(13-7-20)46-31(33,34)35/h3-13,16-17,26H,14-15,18-19H2,1-2H3,(H,36,41)
• InChIKey: ATUUAKNTOVEQCG-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 123.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.66
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethoxypyrimidin-4-yl)-1-[3-(4-fluorophenyl)phenyl]sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide?

The IUPAC name of 4-(2,6-dimethoxypyrimidin-4-yl)-1-[3-(4-fluorophenyl)phenyl]sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide (CID 54585944) is 4-(2,6-dimethoxypyrimidin-4-yl)-1-[3-(4-fluorophenyl)phenyl]sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide.

What is the SMILES notation for 4-(2,6-dimethoxypyrimidin-4-yl)-1-[3-(4-fluorophenyl)phenyl]sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide?

The canonical SMILES for 4-(2,6-dimethoxypyrimidin-4-yl)-1-[3-(4-fluorophenyl)phenyl]sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide is COc1cc(N2CCN(S(=O)(=O)c3cccc(-c4ccc(F)cc4)c3)C(C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)nc(OC)n1.

What is the InChIKey of 4-(2,6-dimethoxypyrimidin-4-yl)-1-[3-(4-fluorophenyl)phenyl]sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide?

The InChIKey is ATUUAKNTOVEQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F4N5O6S/c1-44-28-17-27(37-30(38-28)45-2)39-14-15-40(47(42,43)25-5-3-4-22(16-25)21-8-10-23(32)11-9-21)26(19-39)29(41)36-18-20-6-12-24(13-7-20)46-31(33,34)35/h3-13,16-17,26H,14-15,18-19H2,1-2H3,(H,36,41).

What are the key properties of 4-(2,6-dimethoxypyrimidin-4-yl)-1-[3-(4-fluorophenyl)phenyl]sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide?

4-(2,6-dimethoxypyrimidin-4-yl)-1-[3-(4-fluorophenyl)phenyl]sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide has a molecular weight of 675.66 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dimethoxypyrimidin-4-yl)-1-[3-(4-fluorophenyl)phenyl]sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide is sourced from PubChem (CID 54585944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).