2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine

C26H29F3N4O2S — CID 46082145

IUPAC2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine
SMILESCc1c(C)c(C)c(S(=O)(=O)N2CCN(c3nccc(-c4cccc(C(F)(F)F)c4)n3)CC2)c(C)c1C
InChIInChI=1S/C26H29F3N4O2S/c1-16-17(2)19(4)24(20(5)18(16)3)36(34,35)33-13-11-32(12-14-33)25-30-10-9-23(31-25)21-7-6-8-22(15-21)26(27,28)29/h6-10,15H,11-14H2,1-5H3
InChIKeyVEBZCWJBRQSRLT-UHFFFAOYSA-N
MW518.61 g/mol
LogP5.22
Rot. Bonds4

About 2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine

2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine (PubChem CID 46082145) has the molecular formula C26H29F3N4O2S and a molecular weight of 518.61 g/mol. Its IUPAC name is 2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine
PubChem CID46082145
Molecular FormulaC26H29F3N4O2S
Molecular Weight518.61 g/mol
Exact Mass518.20
IUPAC Name2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine
SMILESCc1c(C)c(C)c(S(=O)(=O)N2CCN(c3nccc(-c4cccc(C(F)(F)F)c4)n3)CC2)c(C)c1C
InChIInChI=1S/C26H29F3N4O2S/c1-16-17(2)19(4)24(20(5)18(16)3)36(34,35)33-13-11-32(12-14-33)25-30-10-9-23(31-25)21-7-6-8-22(15-21)26(27,28)29/h6-10,15H,11-14H2,1-5H3
InChIKeyVEBZCWJBRQSRLT-UHFFFAOYSA-N
XLogP5.22
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine
CID 46081977
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine
CID 46082049
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
[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]-(2,4,5-trifluorophenyl)methanone
CID 46082093
(2,3,5,6-tetrafluorophenyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46082092
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
7-[3-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46087745
1-(6-methyl-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3836694
1-[3-(trifluoromethyl)phenyl]-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine
CID 19682890
1-methylsulfonyl-4-[1-methyl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperazine
CID 20595837

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine?
The IUPAC name of 2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine (CID 46082145) is 2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine.
What is the SMILES notation for 2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine?
The canonical SMILES for 2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine is Cc1c(C)c(C)c(S(=O)(=O)N2CCN(c3nccc(-c4cccc(C(F)(F)F)c4)n3)CC2)c(C)c1C.
What is the InChIKey of 2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine?
The InChIKey is VEBZCWJBRQSRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O2S/c1-16-17(2)19(4)24(20(5)18(16)3)36(34,35)33-13-11-32(12-14-33)25-30-10-9-23(31-25)21-7-6-8-22(15-21)26(27,28)29/h6-10,15H,11-14H2,1-5H3.
What are the key properties of 2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine?
2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine has a molecular weight of 518.61 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine is sourced from PubChem (CID 46082145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).