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

C21H17ClF4N4O2S — CID 46082049

IUPAC2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine
SMILESO=S(=O)(c1ccc(F)c(Cl)c1)N1CCN(c2nccc(-c3cccc(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C21H17ClF4N4O2S/c22-17-13-16(4-5-18(17)23)33(31,32)30-10-8-29(9-11-30)20-27-7-6-19(28-20)14-2-1-3-15(12-14)21(24,25)26/h1-7,12-13H,8-11H2
InChIKeyHXMLYMFGKPJRNS-UHFFFAOYSA-N
MW500.91 g/mol
LogP4.47
Rot. Bonds4

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

2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine (PubChem CID 46082049) has the molecular formula C21H17ClF4N4O2S and a molecular weight of 500.91 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine
PubChem CID46082049
Molecular FormulaC21H17ClF4N4O2S
Molecular Weight500.91 g/mol
Exact Mass500.07
IUPAC Name2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine
SMILESO=S(=O)(c1ccc(F)c(Cl)c1)N1CCN(c2nccc(-c3cccc(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C21H17ClF4N4O2S/c22-17-13-16(4-5-18(17)23)33(31,32)30-10-8-29(9-11-30)20-27-7-6-19(28-20)14-2-1-3-15(12-14)21(24,25)26/h1-7,12-13H,8-11H2
InChIKeyHXMLYMFGKPJRNS-UHFFFAOYSA-N
XLogP4.47
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.91
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 56696039
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
4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-piperidin-1-ylpyrimidine
CID 122344247
[3,5-bis(trifluoromethyl)phenyl]-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46081996
(2,3,5,6-tetrafluorophenyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46082092
[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-(2,4,5-trifluorophenyl)methanone
CID 46082093
7-[3-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46087745
1-(3-chloro-4-fluorophenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 24506534
2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)pyrimidine
CID 46082158
(5-bromo-3-pyridinyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46081681
1-(4-fluoro-3-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 100695438

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine?
The IUPAC name of 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine (CID 46082049) is 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine.
What is the SMILES notation for 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine?
The canonical SMILES for 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine is O=S(=O)(c1ccc(F)c(Cl)c1)N1CCN(c2nccc(-c3cccc(C(F)(F)F)c3)n2)CC1.
What is the InChIKey of 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine?
The InChIKey is HXMLYMFGKPJRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4N4O2S/c22-17-13-16(4-5-18(17)23)33(31,32)30-10-8-29(9-11-30)20-27-7-6-19(28-20)14-2-1-3-15(12-14)21(24,25)26/h1-7,12-13H,8-11H2.
What are the key properties of 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine?
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine has a molecular weight of 500.91 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine is sourced from PubChem (CID 46082049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).