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

C21H20F4N4S — CID 141181025

IUPAC3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]-1,2,4-thiadiazole
SMILESCC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1c1ccccc1C(F)(F)F
InChIInChI=1S/C21H20F4N4S/c1-14-13-28(10-11-29(14)18-5-3-2-4-17(18)21(23,24)25)20-26-19(27-30-20)12-15-6-8-16(22)9-7-15/h2-9,14H,10-13H2,1H3
InChIKeyVOIVKQJDEQUGCW-UHFFFAOYSA-N
MW436.48 g/mol
LogP5.00
Rot. Bonds4

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

3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]-1,2,4-thiadiazole (PubChem CID 141181025) has the molecular formula C21H20F4N4S and a molecular weight of 436.48 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]-1,2,4-thiadiazole
PubChem CID141181025
Molecular FormulaC21H20F4N4S
Molecular Weight436.48 g/mol
Exact Mass436.13
IUPAC Name3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]-1,2,4-thiadiazole
SMILESCC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1c1ccccc1C(F)(F)F
InChIInChI=1S/C21H20F4N4S/c1-14-13-28(10-11-29(14)18-5-3-2-4-17(18)21(23,24)25)20-26-19(27-30-20)12-15-6-8-16(22)9-7-15/h2-9,14H,10-13H2,1H3
InChIKeyVOIVKQJDEQUGCW-UHFFFAOYSA-N
XLogP5.00
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.48
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]-1,2,4-thiadiazole (CID 141181025) is 3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]-1,2,4-thiadiazole is CC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1c1ccccc1C(F)(F)F.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]-1,2,4-thiadiazole?
The InChIKey is VOIVKQJDEQUGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4S/c1-14-13-28(10-11-29(14)18-5-3-2-4-17(18)21(23,24)25)20-26-19(27-30-20)12-15-6-8-16(22)9-7-15/h2-9,14H,10-13H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]-1,2,4-thiadiazole?
3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]-1,2,4-thiadiazole has a molecular weight of 436.48 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-5-[3-methyl-4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 141181025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).