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

C40H32Cl2F8N6O6S4 — CID 87552464

IUPAC4-(3-chloro-4-fluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;4-(3-chloro-5-fluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2nc(-c3cc(F)cc(Cl)c3)cs2)CC1.O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2nc(-c3ccc(F)c(Cl)c3)cs2)CC1
InChIInChI=1S/2C20H16ClF4N3O3S2/c21-16-11-13(1-6-17(16)22)18-12-32-19(26-18)27-7-9-28(10-8-27)33(29,30)15-4-2-14(3-5-15)31-20(23,24)25;21-14-9-13(10-15(22)11-14)18-12-32-19(26-18)27-5-7-28(8-6-27)33(29,30)17-3-1-16(2-4-17)31-20(23,24)25/h1-6,11-12H,7-10H2;1-4,9-12H,5-8H2
InChIKeyHKZHKIFWEMDRSG-UHFFFAOYSA-N
MW1043.89 g/mol
LogP10.02
Rot. Bonds10

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

4-(3-chloro-4-fluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;4-(3-chloro-5-fluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole (PubChem CID 87552464) has the molecular formula C40H32Cl2F8N6O6S4 and a molecular weight of 1043.89 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;4-(3-chloro-5-fluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;4-(3-chloro-5-fluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole
PubChem CID87552464
Molecular FormulaC40H32Cl2F8N6O6S4
Molecular Weight1043.89 g/mol
Exact Mass1042.05
IUPAC Name4-(3-chloro-4-fluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;4-(3-chloro-5-fluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2nc(-c3cc(F)cc(Cl)c3)cs2)CC1.O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2nc(-c3ccc(F)c(Cl)c3)cs2)CC1
InChIInChI=1S/2C20H16ClF4N3O3S2/c21-16-11-13(1-6-17(16)22)18-12-32-19(26-18)27-7-9-28(10-8-27)33(29,30)15-4-2-14(3-5-15)31-20(23,24)25;21-14-9-13(10-15(22)11-14)18-12-32-19(26-18)27-5-7-28(8-6-27)33(29,30)17-3-1-16(2-4-17)31-20(23,24)25/h1-6,11-12H,7-10H2;1-4,9-12H,5-8H2
InChIKeyHKZHKIFWEMDRSG-UHFFFAOYSA-N
XLogP10.02
TPSA125.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.89
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;4-(3-chloro-5-fluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;4-(3-chloro-5-fluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole (CID 87552464) is 4-(3-chloro-4-fluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;4-(3-chloro-5-fluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;4-(3-chloro-5-fluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;4-(3-chloro-5-fluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole is O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2nc(-c3cc(F)cc(Cl)c3)cs2)CC1.O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2nc(-c3ccc(F)c(Cl)c3)cs2)CC1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;4-(3-chloro-5-fluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole?
The InChIKey is HKZHKIFWEMDRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H16ClF4N3O3S2/c21-16-11-13(1-6-17(16)22)18-12-32-19(26-18)27-7-9-28(10-8-27)33(29,30)15-4-2-14(3-5-15)31-20(23,24)25;21-14-9-13(10-15(22)11-14)18-12-32-19(26-18)27-5-7-28(8-6-27)33(29,30)17-3-1-16(2-4-17)31-20(23,24)25/h1-6,11-12H,7-10H2;1-4,9-12H,5-8H2.
What are the key properties of 4-(3-chloro-4-fluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;4-(3-chloro-5-fluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole?
4-(3-chloro-4-fluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;4-(3-chloro-5-fluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole has a molecular weight of 1043.89 g/mol, XLogP of 10.02, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;4-(3-chloro-5-fluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 87552464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).