methyl 4-[4-[4-(4-fluoroanilino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylbenzoate

C23H21F4N5O4S — CID 122632233

IUPACmethyl 4-[4-[4-(4-fluoroanilino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCN(c3nc(Nc4ccc(F)cc4)cc(C(F)(F)F)n3)CC2)cc1
InChIInChI=1S/C23H21F4N5O4S/c1-36-21(33)15-2-8-18(9-3-15)37(34,35)32-12-10-31(11-13-32)22-29-19(23(25,26)27)14-20(30-22)28-17-6-4-16(24)5-7-17/h2-9,14H,10-13H2,1H3,(H,28,29,30)
InChIKeyBOFDWHFBTWWDDF-UHFFFAOYSA-N
MW539.51 g/mol
LogP3.68
Rot. Bonds6

About methyl 4-[4-[4-(4-fluoroanilino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylbenzoate

methyl 4-[4-[4-(4-fluoroanilino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylbenzoate (PubChem CID 122632233) has the molecular formula C23H21F4N5O4S and a molecular weight of 539.51 g/mol. Its IUPAC name is methyl 4-[4-[4-(4-fluoroanilino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[4-[4-(4-fluoroanilino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylbenzoate
PubChem CID122632233
Molecular FormulaC23H21F4N5O4S
Molecular Weight539.51 g/mol
Exact Mass539.13
IUPAC Namemethyl 4-[4-[4-(4-fluoroanilino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCN(c3nc(Nc4ccc(F)cc4)cc(C(F)(F)F)n3)CC2)cc1
InChIInChI=1S/C23H21F4N5O4S/c1-36-21(33)15-2-8-18(9-3-15)37(34,35)32-12-10-31(11-13-32)22-29-19(23(25,26)27)14-20(30-22)28-17-6-4-16(24)5-7-17/h2-9,14H,10-13H2,1H3,(H,28,29,30)
InChIKeyBOFDWHFBTWWDDF-UHFFFAOYSA-N
XLogP3.68
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.51
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[4-[4-(4-fluoroanilino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[4-(4-fluoroanilino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 4-[4-[4-(4-fluoroanilino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylbenzoate (CID 122632233) is methyl 4-[4-[4-(4-fluoroanilino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-[4-[4-(4-fluoroanilino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 4-[4-[4-(4-fluoroanilino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCN(c3nc(Nc4ccc(F)cc4)cc(C(F)(F)F)n3)CC2)cc1.
What is the InChIKey of methyl 4-[4-[4-(4-fluoroanilino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylbenzoate?
The InChIKey is BOFDWHFBTWWDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N5O4S/c1-36-21(33)15-2-8-18(9-3-15)37(34,35)32-12-10-31(11-13-32)22-29-19(23(25,26)27)14-20(30-22)28-17-6-4-16(24)5-7-17/h2-9,14H,10-13H2,1H3,(H,28,29,30).
What are the key properties of methyl 4-[4-[4-(4-fluoroanilino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylbenzoate?
methyl 4-[4-[4-(4-fluoroanilino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylbenzoate has a molecular weight of 539.51 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[4-(4-fluoroanilino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 122632233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).