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

C22H21F3N4O3S — CID 46081977

IUPAC2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3nccc(-c4cccc(C(F)(F)F)c4)n3)CC2)cc1
InChIInChI=1S/C22H21F3N4O3S/c1-32-18-5-7-19(8-6-18)33(30,31)29-13-11-28(12-14-29)21-26-10-9-20(27-21)16-3-2-4-17(15-16)22(23,24)25/h2-10,15H,11-14H2,1H3
InChIKeyLTZIRIJZSPJFMO-UHFFFAOYSA-N
MW478.50 g/mol
LogP3.68
Rot. Bonds5

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

2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine (PubChem CID 46081977) has the molecular formula C22H21F3N4O3S and a molecular weight of 478.50 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine
PubChem CID46081977
Molecular FormulaC22H21F3N4O3S
Molecular Weight478.50 g/mol
Exact Mass478.13
IUPAC Name2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3nccc(-c4cccc(C(F)(F)F)c4)n3)CC2)cc1
InChIInChI=1S/C22H21F3N4O3S/c1-32-18-5-7-19(8-6-18)33(30,31)29-13-11-28(12-14-29)21-26-10-9-20(27-21)16-3-2-4-17(15-16)22(23,24)25/h2-10,15H,11-14H2,1H3
InChIKeyLTZIRIJZSPJFMO-UHFFFAOYSA-N
XLogP3.68
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine
CID 46082049
2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine
CID 46082145
4-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 56696039
[3,5-bis(trifluoromethyl)phenyl]-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46081996
2-[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-(3,4,5-trimethoxyphenyl)pyrimidine
CID 46082158
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-phenoxyphenyl)pyrimidine
CID 46081952
7-[3-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46087745
4-(4-methoxyphenyl)sulfonyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 90592055
(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
5-fluoro-4-methoxy-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 137338887
2-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46094424

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine?
The IUPAC name of 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine (CID 46081977) is 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine?
The canonical SMILES for 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine is COc1ccc(S(=O)(=O)N2CCN(c3nccc(-c4cccc(C(F)(F)F)c4)n3)CC2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine?
The InChIKey is LTZIRIJZSPJFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3S/c1-32-18-5-7-19(8-6-18)33(30,31)29-13-11-28(12-14-29)21-26-10-9-20(27-21)16-3-2-4-17(15-16)22(23,24)25/h2-10,15H,11-14H2,1H3.
What are the key properties of 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine?
2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine has a molecular weight of 478.50 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine is sourced from PubChem (CID 46081977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).