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

C23H23F3N4O3S — CID 46082034

IUPAC4-(4-ethoxyphenyl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
SMILESCCOc1ccc(-c2ccnc(N3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)n2)cc1
InChIInChI=1S/C23H23F3N4O3S/c1-2-33-18-9-7-17(8-10-18)20-11-12-27-22(28-20)29-13-15-30(16-14-29)34(31,32)21-6-4-3-5-19(21)23(24,25)26/h3-12H,2,13-16H2,1H3
InChIKeyMIDLYLMCRBRAEQ-UHFFFAOYSA-N
MW492.52 g/mol
LogP4.07
Rot. Bonds6

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

4-(4-ethoxyphenyl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine (PubChem CID 46082034) has the molecular formula C23H23F3N4O3S and a molecular weight of 492.52 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
PubChem CID46082034
Molecular FormulaC23H23F3N4O3S
Molecular Weight492.52 g/mol
Exact Mass492.14
IUPAC Name4-(4-ethoxyphenyl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
SMILESCCOc1ccc(-c2ccnc(N3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)n2)cc1
InChIInChI=1S/C23H23F3N4O3S/c1-2-33-18-9-7-17(8-10-18)20-11-12-27-22(28-20)29-13-15-30(16-14-29)34(31,32)21-6-4-3-5-19(21)23(24,25)26/h3-12H,2,13-16H2,1H3
InChIKeyMIDLYLMCRBRAEQ-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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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine?
The IUPAC name of 4-(4-ethoxyphenyl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine (CID 46082034) is 4-(4-ethoxyphenyl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-(4-ethoxyphenyl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 4-(4-ethoxyphenyl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine is CCOc1ccc(-c2ccnc(N3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)n2)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine?
The InChIKey is MIDLYLMCRBRAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3S/c1-2-33-18-9-7-17(8-10-18)20-11-12-27-22(28-20)29-13-15-30(16-14-29)34(31,32)21-6-4-3-5-19(21)23(24,25)26/h3-12H,2,13-16H2,1H3.
What are the key properties of 4-(4-ethoxyphenyl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine?
4-(4-ethoxyphenyl)-2-[4-[2-(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)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 46082034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).