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

C26H28F3N5O7S — CID 54582053

IUPAC4-(2,6-dimethoxypyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
SMILESCOc1ccc(CNC(=O)C2CN(c3cc(OC)nc(OC)n3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H28F3N5O7S/c1-38-18-6-4-17(5-7-18)15-30-24(35)21-16-33(22-14-23(39-2)32-25(31-22)40-3)12-13-34(21)42(36,37)20-10-8-19(9-11-20)41-26(27,28)29/h4-11,14,21H,12-13,15-16H2,1-3H3,(H,30,35)
InChIKeyKPMIAKLULQWSOC-UHFFFAOYSA-N
MW611.60 g/mol
LogP2.60
Rot. Bonds10

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

4-(2,6-dimethoxypyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide (PubChem CID 54582053) has the molecular formula C26H28F3N5O7S and a molecular weight of 611.60 g/mol. Its IUPAC name is 4-(2,6-dimethoxypyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name4-(2,6-dimethoxypyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
PubChem CID54582053
Molecular FormulaC26H28F3N5O7S
Molecular Weight611.60 g/mol
Exact Mass611.17
IUPAC Name4-(2,6-dimethoxypyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
SMILESCOc1ccc(CNC(=O)C2CN(c3cc(OC)nc(OC)n3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H28F3N5O7S/c1-38-18-6-4-17(5-7-18)15-30-24(35)21-16-33(22-14-23(39-2)32-25(31-22)40-3)12-13-34(21)42(36,37)20-10-8-19(9-11-20)41-26(27,28)29/h4-11,14,21H,12-13,15-16H2,1-3H3,(H,30,35)
InChIKeyKPMIAKLULQWSOC-UHFFFAOYSA-N
XLogP2.60
TPSA132.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.60
LogP ≤ 52.60
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-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The IUPAC name of 4-(2,6-dimethoxypyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide (CID 54582053) is 4-(2,6-dimethoxypyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide.
What is the SMILES notation for 4-(2,6-dimethoxypyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The canonical SMILES for 4-(2,6-dimethoxypyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide is COc1ccc(CNC(=O)C2CN(c3cc(OC)nc(OC)n3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 4-(2,6-dimethoxypyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The InChIKey is KPMIAKLULQWSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O7S/c1-38-18-6-4-17(5-7-18)15-30-24(35)21-16-33(22-14-23(39-2)32-25(31-22)40-3)12-13-34(21)42(36,37)20-10-8-19(9-11-20)41-26(27,28)29/h4-11,14,21H,12-13,15-16H2,1-3H3,(H,30,35).
What are the key properties of 4-(2,6-dimethoxypyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
4-(2,6-dimethoxypyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide has a molecular weight of 611.60 g/mol, XLogP of 2.60, 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-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 54582053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).