3-(3-fluorophenyl)-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1,2,4-thiadiazole

C21H20F4N4S — CID 71186158

IUPAC3-(3-fluorophenyl)-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1,2,4-thiadiazole
SMILESFc1cccc(-c2nsc(N3CCN(CCc4cccc(C(F)(F)F)c4)CC3)n2)c1
InChIInChI=1S/C21H20F4N4S/c22-18-6-2-4-16(14-18)19-26-20(30-27-19)29-11-9-28(10-12-29)8-7-15-3-1-5-17(13-15)21(23,24)25/h1-6,13-14H,7-12H2
InChIKeyAZMBIGKRFHDKPD-UHFFFAOYSA-N
MW436.48 g/mol
LogP4.73
Rot. Bonds5

About 3-(3-fluorophenyl)-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1,2,4-thiadiazole

3-(3-fluorophenyl)-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1,2,4-thiadiazole (PubChem CID 71186158) has the molecular formula C21H20F4N4S and a molecular weight of 436.48 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-(3-fluorophenyl)-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1,2,4-thiadiazole
PubChem CID71186158
Molecular FormulaC21H20F4N4S
Molecular Weight436.48 g/mol
Exact Mass436.13
IUPAC Name3-(3-fluorophenyl)-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1,2,4-thiadiazole
SMILESFc1cccc(-c2nsc(N3CCN(CCc4cccc(C(F)(F)F)c4)CC3)n2)c1
InChIInChI=1S/C21H20F4N4S/c22-18-6-2-4-16(14-18)19-26-20(30-27-19)29-11-9-28(10-12-29)8-7-15-3-1-5-17(13-15)21(23,24)25/h1-6,13-14H,7-12H2
InChIKeyAZMBIGKRFHDKPD-UHFFFAOYSA-N
XLogP4.73
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-(3-fluorophenyl)-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1,2,4-thiadiazole (CID 71186158) is 3-(3-fluorophenyl)-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-(3-fluorophenyl)-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-(3-fluorophenyl)-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1,2,4-thiadiazole is Fc1cccc(-c2nsc(N3CCN(CCc4cccc(C(F)(F)F)c4)CC3)n2)c1.
What is the InChIKey of 3-(3-fluorophenyl)-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1,2,4-thiadiazole?
The InChIKey is AZMBIGKRFHDKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4S/c22-18-6-2-4-16(14-18)19-26-20(30-27-19)29-11-9-28(10-12-29)8-7-15-3-1-5-17(13-15)21(23,24)25/h1-6,13-14H,7-12H2.
What are the key properties of 3-(3-fluorophenyl)-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1,2,4-thiadiazole?
3-(3-fluorophenyl)-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1,2,4-thiadiazole has a molecular weight of 436.48 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 71186158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).