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

C21H19F5N4S — CID 71186420

IUPAC3-(3,4-difluorophenyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1,2,4-thiadiazole
SMILESFc1ccc(-c2nsc(N3CCN(CCc4ccc(C(F)(F)F)cc4)CC3)n2)cc1F
InChIInChI=1S/C21H19F5N4S/c22-17-6-3-15(13-18(17)23)19-27-20(31-28-19)30-11-9-29(10-12-30)8-7-14-1-4-16(5-2-14)21(24,25)26/h1-6,13H,7-12H2
InChIKeyFBOMOPFUJVVGLJ-UHFFFAOYSA-N
MW454.47 g/mol
LogP4.87
Rot. Bonds5

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

3-(3,4-difluorophenyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1,2,4-thiadiazole (PubChem CID 71186420) has the molecular formula C21H19F5N4S and a molecular weight of 454.47 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1,2,4-thiadiazole
PubChem CID71186420
Molecular FormulaC21H19F5N4S
Molecular Weight454.47 g/mol
Exact Mass454.13
IUPAC Name3-(3,4-difluorophenyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1,2,4-thiadiazole
SMILESFc1ccc(-c2nsc(N3CCN(CCc4ccc(C(F)(F)F)cc4)CC3)n2)cc1F
InChIInChI=1S/C21H19F5N4S/c22-17-6-3-15(13-18(17)23)19-27-20(31-28-19)30-11-9-29(10-12-30)8-7-14-1-4-16(5-2-14)21(24,25)26/h1-6,13H,7-12H2
InChIKeyFBOMOPFUJVVGLJ-UHFFFAOYSA-N
XLogP4.87
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-(3,4-difluorophenyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1,2,4-thiadiazole (CID 71186420) is 3-(3,4-difluorophenyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-(3,4-difluorophenyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-(3,4-difluorophenyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1,2,4-thiadiazole is Fc1ccc(-c2nsc(N3CCN(CCc4ccc(C(F)(F)F)cc4)CC3)n2)cc1F.
What is the InChIKey of 3-(3,4-difluorophenyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1,2,4-thiadiazole?
The InChIKey is FBOMOPFUJVVGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N4S/c22-17-6-3-15(13-18(17)23)19-27-20(31-28-19)30-11-9-29(10-12-30)8-7-14-1-4-16(5-2-14)21(24,25)26/h1-6,13H,7-12H2.
What are the key properties of 3-(3,4-difluorophenyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1,2,4-thiadiazole?
3-(3,4-difluorophenyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1,2,4-thiadiazole has a molecular weight of 454.47 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 71186420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).