4-(4-fluorophenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine

C21H18F4N4O2S — CID 121107500

IUPAC4-(4-fluorophenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(c2cc(-c3ccc(F)cc3)ncn2)CC1
InChIInChI=1S/C21H18F4N4O2S/c22-17-6-4-15(5-7-17)19-13-20(27-14-26-19)28-8-10-29(11-9-28)32(30,31)18-3-1-2-16(12-18)21(23,24)25/h1-7,12-14H,8-11H2
InChIKeyYACQURNZMBOPGG-UHFFFAOYSA-N
MW466.46 g/mol
LogP3.81
Rot. Bonds4

About 4-(4-fluorophenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine

4-(4-fluorophenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine (PubChem CID 121107500) has the molecular formula C21H18F4N4O2S and a molecular weight of 466.46 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
PubChem CID121107500
Molecular FormulaC21H18F4N4O2S
Molecular Weight466.46 g/mol
Exact Mass466.11
IUPAC Name4-(4-fluorophenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(c2cc(-c3ccc(F)cc3)ncn2)CC1
InChIInChI=1S/C21H18F4N4O2S/c22-17-6-4-15(5-7-17)19-13-20(27-14-26-19)28-8-10-29(11-9-28)32(30,31)18-3-1-2-16(12-18)21(23,24)25/h1-7,12-14H,8-11H2
InChIKeyYACQURNZMBOPGG-UHFFFAOYSA-N
XLogP3.81
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-ethoxyphenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 121107413
4-(4-fluorophenyl)-6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121107461
4-(4,5-dimethylimidazol-1-yl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 122345368
4-(4-fluorophenyl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121107487
4-(4-ethylsulfonylpiperazin-1-yl)-6-(4-fluorophenyl)pyrimidine
CID 53006604
4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine
CID 53006608
1-(6-methyl-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3836694
4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine
CID 121107473
4-phenyl-6-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 56764827
4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine
CID 121107498
4-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 56696039
4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine
CID 121107412

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine?
The IUPAC name of 4-(4-fluorophenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine (CID 121107500) is 4-(4-fluorophenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-(4-fluorophenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 4-(4-fluorophenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(c2cc(-c3ccc(F)cc3)ncn2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine?
The InChIKey is YACQURNZMBOPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O2S/c22-17-6-4-15(5-7-17)19-13-20(27-14-26-19)28-8-10-29(11-9-28)32(30,31)18-3-1-2-16(12-18)21(23,24)25/h1-7,12-14H,8-11H2.
What are the key properties of 4-(4-fluorophenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine?
4-(4-fluorophenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine has a molecular weight of 466.46 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 121107500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).