4-(2,6-dimethoxypyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide

C26H25F6N5O7S — CID 54585131

IUPAC4-(2,6-dimethoxypyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
SMILESCOc1cc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C(C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)nc(OC)n1
InChIInChI=1S/C26H25F6N5O7S/c1-41-22-13-21(34-24(35-22)42-2)36-11-12-37(45(39,40)19-9-7-18(8-10-19)44-26(30,31)32)20(15-36)23(38)33-14-16-3-5-17(6-4-16)43-25(27,28)29/h3-10,13,20H,11-12,14-15H2,1-2H3,(H,33,38)
InChIKeyVJDZLQFGWZIZPN-UHFFFAOYSA-N
MW665.57 g/mol
LogP3.49
Rot. Bonds10

About 4-(2,6-dimethoxypyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide

4-(2,6-dimethoxypyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide (PubChem CID 54585131) has the molecular formula C26H25F6N5O7S and a molecular weight of 665.57 g/mol. Its IUPAC name is 4-(2,6-dimethoxypyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name4-(2,6-dimethoxypyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
PubChem CID54585131
Molecular FormulaC26H25F6N5O7S
Molecular Weight665.57 g/mol
Exact Mass665.14
IUPAC Name4-(2,6-dimethoxypyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
SMILESCOc1cc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C(C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)nc(OC)n1
InChIInChI=1S/C26H25F6N5O7S/c1-41-22-13-21(34-24(35-22)42-2)36-11-12-37(45(39,40)19-9-7-18(8-10-19)44-26(30,31)32)20(15-36)23(38)33-14-16-3-5-17(6-4-16)43-25(27,28)29/h3-10,13,20H,11-12,14-15H2,1-2H3,(H,33,38)
InChIKeyVJDZLQFGWZIZPN-UHFFFAOYSA-N
XLogP3.49
TPSA132.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.57
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethoxypyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The IUPAC name of 4-(2,6-dimethoxypyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide (CID 54585131) is 4-(2,6-dimethoxypyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide.
What is the SMILES notation for 4-(2,6-dimethoxypyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The canonical SMILES for 4-(2,6-dimethoxypyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide is COc1cc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C(C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)nc(OC)n1.
What is the InChIKey of 4-(2,6-dimethoxypyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The InChIKey is VJDZLQFGWZIZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F6N5O7S/c1-41-22-13-21(34-24(35-22)42-2)36-11-12-37(45(39,40)19-9-7-18(8-10-19)44-26(30,31)32)20(15-36)23(38)33-14-16-3-5-17(6-4-16)43-25(27,28)29/h3-10,13,20H,11-12,14-15H2,1-2H3,(H,33,38).
What are the key properties of 4-(2,6-dimethoxypyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
4-(2,6-dimethoxypyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide has a molecular weight of 665.57 g/mol, XLogP of 3.49, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethoxypyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 54585131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).