3,4,5-trifluoro-N-[3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]benzamide

C16H7F6N3OS — CID 167825430

IUPAC3,4,5-trifluoro-N-[3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]benzamide
SMILESO=C(Nc1nc(-c2cccc(C(F)(F)F)c2)ns1)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H7F6N3OS/c17-10-5-8(6-11(18)12(10)19)14(26)24-15-23-13(25-27-15)7-2-1-3-9(4-7)16(20,21)22/h1-6H,(H,23,24,25,26)
InChIKeyRHUPLTAGMGAPFU-UHFFFAOYSA-N
MW403.31 g/mol
LogP4.89
Rot. Bonds3

About 3,4,5-trifluoro-N-[3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]benzamide

3,4,5-trifluoro-N-[3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]benzamide (PubChem CID 167825430) has the molecular formula C16H7F6N3OS and a molecular weight of 403.31 g/mol. Its IUPAC name is 3,4,5-trifluoro-N-[3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]benzamide.

Molecular Properties

Compound Name3,4,5-trifluoro-N-[3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]benzamide
PubChem CID167825430
Molecular FormulaC16H7F6N3OS
Molecular Weight403.31 g/mol
Exact Mass403.02
IUPAC Name3,4,5-trifluoro-N-[3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]benzamide
SMILESO=C(Nc1nc(-c2cccc(C(F)(F)F)c2)ns1)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H7F6N3OS/c17-10-5-8(6-11(18)12(10)19)14(26)24-15-23-13(25-27-15)7-2-1-3-9(4-7)16(20,21)22/h1-6H,(H,23,24,25,26)
InChIKeyRHUPLTAGMGAPFU-UHFFFAOYSA-N
XLogP4.89
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(5,6,7-trifluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 89461680
N-(3-propoxy-1,2,4-thiadiazol-5-yl)-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide
CID 175163049
N-[3-(3-methoxyphenyl)-1,2,4-thiadiazol-5-yl]benzamide
CID 52904761
N-(7-fluoro-6-methyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 89461424
4-chloro-N-[3-(3-chlorophenyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzamide
CID 154799929
3-bromo-5-chloro-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide
CID 146094788
3,4-difluoro-5-[3-(trifluoromethyl)phenyl]benzamide
CID 172648845
4-[5-[3-(trifluoromethyl)anilino]-1,2,4-thiadiazol-3-yl]-1H-pyridin-2-one
CID 156517997
2-[3-(trifluoromethyl)phenyl]quinazoline-4-carboxylic acid
CID 90410657
N-(3-benzyl-1,2,4-thiadiazol-5-yl)-3,5-difluoro-4-hydroxybenzamide
CID 122149641
4-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-thiazole-5-carboxylic acid
CID 87633596
N-methyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 6471602

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluoro-N-[3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]benzamide?
The IUPAC name of 3,4,5-trifluoro-N-[3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]benzamide (CID 167825430) is 3,4,5-trifluoro-N-[3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]benzamide.
What is the SMILES notation for 3,4,5-trifluoro-N-[3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]benzamide?
The canonical SMILES for 3,4,5-trifluoro-N-[3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]benzamide is O=C(Nc1nc(-c2cccc(C(F)(F)F)c2)ns1)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 3,4,5-trifluoro-N-[3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]benzamide?
The InChIKey is RHUPLTAGMGAPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7F6N3OS/c17-10-5-8(6-11(18)12(10)19)14(26)24-15-23-13(25-27-15)7-2-1-3-9(4-7)16(20,21)22/h1-6H,(H,23,24,25,26).
What are the key properties of 3,4,5-trifluoro-N-[3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]benzamide?
3,4,5-trifluoro-N-[3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]benzamide has a molecular weight of 403.31 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trifluoro-N-[3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]benzamide is sourced from PubChem (CID 167825430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).