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

C23H23F3N4O3S — CID 121107413

IUPAC4-(4-ethoxyphenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
SMILESCCOc1ccc(-c2cc(N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)ncn2)cc1
InChIInChI=1S/C23H23F3N4O3S/c1-2-33-19-8-6-17(7-9-19)21-15-22(28-16-27-21)29-10-12-30(13-11-29)34(31,32)20-5-3-4-18(14-20)23(24,25)26/h3-9,14-16H,2,10-13H2,1H3
InChIKeyFXSYRIXJPSFDHJ-UHFFFAOYSA-N
MW492.52 g/mol
LogP4.07
Rot. Bonds6

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

4-(4-ethoxyphenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine (PubChem CID 121107413) has the molecular formula C23H23F3N4O3S and a molecular weight of 492.52 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
PubChem CID121107413
Molecular FormulaC23H23F3N4O3S
Molecular Weight492.52 g/mol
Exact Mass492.14
IUPAC Name4-(4-ethoxyphenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
SMILESCCOc1ccc(-c2cc(N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)ncn2)cc1
InChIInChI=1S/C23H23F3N4O3S/c1-2-33-19-8-6-17(7-9-19)21-15-22(28-16-27-21)29-10-12-30(13-11-29)34(31,32)20-5-3-4-18(14-20)23(24,25)26/h3-9,14-16H,2,10-13H2,1H3
InChIKeyFXSYRIXJPSFDHJ-UHFFFAOYSA-N
XLogP4.07
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-fluorophenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 121107500
4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine
CID 121107412
4-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine
CID 121107425
4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine
CID 53071560
4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-(4-ethoxyphenyl)pyrimidine
CID 121107411
4-(4-fluorophenyl)-6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121107461
4-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-6-(4-fluorophenyl)pyrimidine
CID 121107473
4-(4,5-dimethylimidazol-1-yl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 122345368
4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)pyrimidine
CID 90517144
4-(4-methoxyphenyl)-6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 90517128
1-(6-methyl-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3836694
4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-(3-methoxyphenyl)pyrimidine
CID 53071556

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine?
The IUPAC name of 4-(4-ethoxyphenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine (CID 121107413) is 4-(4-ethoxyphenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-(4-ethoxyphenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 4-(4-ethoxyphenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine is CCOc1ccc(-c2cc(N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)ncn2)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine?
The InChIKey is FXSYRIXJPSFDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3S/c1-2-33-19-8-6-17(7-9-19)21-15-22(28-16-27-21)29-10-12-30(13-11-29)34(31,32)20-5-3-4-18(14-20)23(24,25)26/h3-9,14-16H,2,10-13H2,1H3.
What are the key properties of 4-(4-ethoxyphenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine?
4-(4-ethoxyphenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine has a molecular weight of 492.52 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-6-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 121107413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).