4-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine

C21H18ClF3N4O2S — CID 56696039

IUPAC4-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(c2nccc(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C21H18ClF3N4O2S/c22-17-6-4-15(5-7-17)19-8-9-26-20(27-19)28-10-12-29(13-11-28)32(30,31)18-3-1-2-16(14-18)21(23,24)25/h1-9,14H,10-13H2
InChIKeyAIALAIRYTXUWLR-UHFFFAOYSA-N
MW482.92 g/mol
LogP4.33
Rot. Bonds4

About 4-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine

4-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine (PubChem CID 56696039) has the molecular formula C21H18ClF3N4O2S and a molecular weight of 482.92 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
PubChem CID56696039
Molecular FormulaC21H18ClF3N4O2S
Molecular Weight482.92 g/mol
Exact Mass482.08
IUPAC Name4-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(c2nccc(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C21H18ClF3N4O2S/c22-17-6-4-15(5-7-17)19-8-9-26-20(27-19)28-10-12-29(13-11-28)32(30,31)18-3-1-2-16(14-18)21(23,24)25/h1-9,14H,10-13H2
InChIKeyAIALAIRYTXUWLR-UHFFFAOYSA-N
XLogP4.33
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.92
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine
CID 46082049
2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine
CID 46081977
2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine
CID 46082145
7-[3-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46087745
4-(4-fluorophenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 121107500
2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)pyrimidine
CID 46082158
1-(6-methyl-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3836694
1-[4-(4-chlorophenyl)-2-pyridinyl]-4-(3-fluorophenyl)sulfonylpiperazine
CID 171059988
[3,5-bis(trifluoromethyl)phenyl]-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46081996
4-(4-chlorophenyl)sulfonyl-2-(furan-2-yl)-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-oxazole
CID 172898306
4-(4-ethoxyphenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 121107413
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine?
The IUPAC name of 4-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine (CID 56696039) is 4-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 4-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(c2nccc(-c3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine?
The InChIKey is AIALAIRYTXUWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O2S/c22-17-6-4-15(5-7-17)19-8-9-26-20(27-19)28-10-12-29(13-11-28)32(30,31)18-3-1-2-16(14-18)21(23,24)25/h1-9,14H,10-13H2.
What are the key properties of 4-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine?
4-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine has a molecular weight of 482.92 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 56696039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).