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

C25H25F4N5O6S — CID 54583212

IUPAC4-(2,6-dimethoxypyrimidin-4-yl)-1-(4-fluorophenyl)sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide
SMILESCOc1cc(N2CCN(S(=O)(=O)c3ccc(F)cc3)C(C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)nc(OC)n1
InChIInChI=1S/C25H25F4N5O6S/c1-38-22-13-21(31-24(32-22)39-2)33-11-12-34(41(36,37)19-9-5-17(26)6-10-19)20(15-33)23(35)30-14-16-3-7-18(8-4-16)40-25(27,28)29/h3-10,13,20H,11-12,14-15H2,1-2H3,(H,30,35)
InChIKeyQNJXVZRKQYJJKA-UHFFFAOYSA-N
MW599.56 g/mol
LogP2.73
Rot. Bonds9

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

4-(2,6-dimethoxypyrimidin-4-yl)-1-(4-fluorophenyl)sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide (PubChem CID 54583212) has the molecular formula C25H25F4N5O6S and a molecular weight of 599.56 g/mol. Its IUPAC name is 4-(2,6-dimethoxypyrimidin-4-yl)-1-(4-fluorophenyl)sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name4-(2,6-dimethoxypyrimidin-4-yl)-1-(4-fluorophenyl)sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide
PubChem CID54583212
Molecular FormulaC25H25F4N5O6S
Molecular Weight599.56 g/mol
Exact Mass599.15
IUPAC Name4-(2,6-dimethoxypyrimidin-4-yl)-1-(4-fluorophenyl)sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide
SMILESCOc1cc(N2CCN(S(=O)(=O)c3ccc(F)cc3)C(C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)nc(OC)n1
InChIInChI=1S/C25H25F4N5O6S/c1-38-22-13-21(31-24(32-22)39-2)33-11-12-34(41(36,37)19-9-5-17(26)6-10-19)20(15-33)23(35)30-14-16-3-7-18(8-4-16)40-25(27,28)29/h3-10,13,20H,11-12,14-15H2,1-2H3,(H,30,35)
InChIKeyQNJXVZRKQYJJKA-UHFFFAOYSA-N
XLogP2.73
TPSA123.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.56
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethoxypyrimidin-4-yl)-1-(4-fluorophenyl)sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide?
The IUPAC name of 4-(2,6-dimethoxypyrimidin-4-yl)-1-(4-fluorophenyl)sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide (CID 54583212) is 4-(2,6-dimethoxypyrimidin-4-yl)-1-(4-fluorophenyl)sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide.
What is the SMILES notation for 4-(2,6-dimethoxypyrimidin-4-yl)-1-(4-fluorophenyl)sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide?
The canonical SMILES for 4-(2,6-dimethoxypyrimidin-4-yl)-1-(4-fluorophenyl)sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide is COc1cc(N2CCN(S(=O)(=O)c3ccc(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)-1-(4-fluorophenyl)sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide?
The InChIKey is QNJXVZRKQYJJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N5O6S/c1-38-22-13-21(31-24(32-22)39-2)33-11-12-34(41(36,37)19-9-5-17(26)6-10-19)20(15-33)23(35)30-14-16-3-7-18(8-4-16)40-25(27,28)29/h3-10,13,20H,11-12,14-15H2,1-2H3,(H,30,35).
What are the key properties of 4-(2,6-dimethoxypyrimidin-4-yl)-1-(4-fluorophenyl)sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide?
4-(2,6-dimethoxypyrimidin-4-yl)-1-(4-fluorophenyl)sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide has a molecular weight of 599.56 g/mol, XLogP of 2.73, 9 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-(4-fluorophenyl)sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide is sourced from PubChem (CID 54583212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).