4-[(3-chloro-4-fluorophenyl)methyl]-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(3,5-dimethylphenyl)methyl]-1,3-thiazole

C44H40Cl3F7N6O4S4 — CID 87571753

IUPAC4-[(3-chloro-4-fluorophenyl)methyl]-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(3,5-dimethylphenyl)methyl]-1,3-thiazole
SMILESCc1cc(C)cc(Cc2csc(N3CCN(S(=O)(=O)c4cc(C(F)(F)F)ccc4Cl)CC3)n2)c1.O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCN(c2nc(Cc3ccc(F)c(Cl)c3)cs2)CC1
InChIInChI=1S/C23H23ClF3N3O2S2.C21H17Cl2F4N3O2S2/c1-15-9-16(2)11-17(10-15)12-19-14-33-22(28-19)29-5-7-30(8-6-29)34(31,32)21-13-18(23(25,26)27)3-4-20(21)24;22-16-3-2-14(21(25,26)27)11-19(16)34(31,32)30-7-5-29(6-8-30)20-28-15(12-33-20)9-13-1-4-18(24)17(23)10-13/h3-4,9-11,13-14H,5-8,12H2,1-2H3;1-4,10-12H,5-9H2
InChIKeyLRFAROHRTKFPKM-UHFFFAOYSA-N
MW1084.45 g/mol
LogP11.24
Rot. Bonds10

About 4-[(3-chloro-4-fluorophenyl)methyl]-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(3,5-dimethylphenyl)methyl]-1,3-thiazole

4-[(3-chloro-4-fluorophenyl)methyl]-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(3,5-dimethylphenyl)methyl]-1,3-thiazole (PubChem CID 87571753) has the molecular formula C44H40Cl3F7N6O4S4 and a molecular weight of 1084.45 g/mol. Its IUPAC name is 4-[(3-chloro-4-fluorophenyl)methyl]-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(3,5-dimethylphenyl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[(3-chloro-4-fluorophenyl)methyl]-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(3,5-dimethylphenyl)methyl]-1,3-thiazole
PubChem CID87571753
Molecular FormulaC44H40Cl3F7N6O4S4
Molecular Weight1084.45 g/mol
Exact Mass1082.09
IUPAC Name4-[(3-chloro-4-fluorophenyl)methyl]-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(3,5-dimethylphenyl)methyl]-1,3-thiazole
SMILESCc1cc(C)cc(Cc2csc(N3CCN(S(=O)(=O)c4cc(C(F)(F)F)ccc4Cl)CC3)n2)c1.O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCN(c2nc(Cc3ccc(F)c(Cl)c3)cs2)CC1
InChIInChI=1S/C23H23ClF3N3O2S2.C21H17Cl2F4N3O2S2/c1-15-9-16(2)11-17(10-15)12-19-14-33-22(28-19)29-5-7-30(8-6-29)34(31,32)21-13-18(23(25,26)27)3-4-20(21)24;22-16-3-2-14(21(25,26)27)11-19(16)34(31,32)30-7-5-29(6-8-30)20-28-15(12-33-20)9-13-1-4-18(24)17(23)10-13/h3-4,9-11,13-14H,5-8,12H2,1-2H3;1-4,10-12H,5-9H2
InChIKeyLRFAROHRTKFPKM-UHFFFAOYSA-N
XLogP11.24
TPSA107.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001084.45
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-[(3-chloro-4-fluorophenyl)methyl]-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(3,5-dimethylphenyl)methyl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-fluorophenyl)methyl]-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(3,5-dimethylphenyl)methyl]-1,3-thiazole?
The IUPAC name of 4-[(3-chloro-4-fluorophenyl)methyl]-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(3,5-dimethylphenyl)methyl]-1,3-thiazole (CID 87571753) is 4-[(3-chloro-4-fluorophenyl)methyl]-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(3,5-dimethylphenyl)methyl]-1,3-thiazole.
What is the SMILES notation for 4-[(3-chloro-4-fluorophenyl)methyl]-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(3,5-dimethylphenyl)methyl]-1,3-thiazole?
The canonical SMILES for 4-[(3-chloro-4-fluorophenyl)methyl]-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(3,5-dimethylphenyl)methyl]-1,3-thiazole is Cc1cc(C)cc(Cc2csc(N3CCN(S(=O)(=O)c4cc(C(F)(F)F)ccc4Cl)CC3)n2)c1.O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCN(c2nc(Cc3ccc(F)c(Cl)c3)cs2)CC1.
What is the InChIKey of 4-[(3-chloro-4-fluorophenyl)methyl]-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(3,5-dimethylphenyl)methyl]-1,3-thiazole?
The InChIKey is LRFAROHRTKFPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N3O2S2.C21H17Cl2F4N3O2S2/c1-15-9-16(2)11-17(10-15)12-19-14-33-22(28-19)29-5-7-30(8-6-29)34(31,32)21-13-18(23(25,26)27)3-4-20(21)24;22-16-3-2-14(21(25,26)27)11-19(16)34(31,32)30-7-5-29(6-8-30)20-28-15(12-33-20)9-13-1-4-18(24)17(23)10-13/h3-4,9-11,13-14H,5-8,12H2,1-2H3;1-4,10-12H,5-9H2.
What are the key properties of 4-[(3-chloro-4-fluorophenyl)methyl]-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(3,5-dimethylphenyl)methyl]-1,3-thiazole?
4-[(3-chloro-4-fluorophenyl)methyl]-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(3,5-dimethylphenyl)methyl]-1,3-thiazole has a molecular weight of 1084.45 g/mol, XLogP of 11.24, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-fluorophenyl)methyl]-2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-[(3,5-dimethylphenyl)methyl]-1,3-thiazole is sourced from PubChem (CID 87571753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).