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

C22H19Cl2F3N4O2S — CID 42802864

IUPAC4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine
SMILESCc1cc(N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)nc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C22H19Cl2F3N4O2S/c1-14-11-20(29-21(28-14)15-3-2-4-16(12-15)22(25,26)27)30-7-9-31(10-8-30)34(32,33)19-13-17(23)5-6-18(19)24/h2-6,11-13H,7-10H2,1H3
InChIKeyPYZBSFIWCBVWQL-UHFFFAOYSA-N
MW531.39 g/mol
LogP5.29
Rot. Bonds4

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

4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine (PubChem CID 42802864) has the molecular formula C22H19Cl2F3N4O2S and a molecular weight of 531.39 g/mol. Its IUPAC name is 4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine.

Molecular Properties

Compound Name4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine
PubChem CID42802864
Molecular FormulaC22H19Cl2F3N4O2S
Molecular Weight531.39 g/mol
Exact Mass530.06
IUPAC Name4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine
SMILESCc1cc(N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)nc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C22H19Cl2F3N4O2S/c1-14-11-20(29-21(28-14)15-3-2-4-16(12-15)22(25,26)27)30-7-9-31(10-8-30)34(32,33)19-13-17(23)5-6-18(19)24/h2-6,11-13H,7-10H2,1H3
InChIKeyPYZBSFIWCBVWQL-UHFFFAOYSA-N
XLogP5.29
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.39
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine?
The IUPAC name of 4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine (CID 42802864) is 4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine.
What is the SMILES notation for 4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine?
The canonical SMILES for 4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine is Cc1cc(N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)nc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine?
The InChIKey is PYZBSFIWCBVWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F3N4O2S/c1-14-11-20(29-21(28-14)15-3-2-4-16(12-15)22(25,26)27)30-7-9-31(10-8-30)34(32,33)19-13-17(23)5-6-18(19)24/h2-6,11-13H,7-10H2,1H3.
What are the key properties of 4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine?
4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine has a molecular weight of 531.39 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine is sourced from PubChem (CID 42802864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).