1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide

C24H21F5N8O3S — CID 118640347

IUPAC1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
SMILESO=C(Cc1cc(OC(F)(F)F)ccc1F)Nc1nnc(CCC(F)Cn2cc(C(=O)NCc3ccccn3)nn2)s1
InChIInChI=1S/C24H21F5N8O3S/c25-15(12-37-13-19(33-36-37)22(39)31-11-16-3-1-2-8-30-16)4-7-21-34-35-23(41-21)32-20(38)10-14-9-17(5-6-18(14)26)40-24(27,28)29/h1-3,5-6,8-9,13,15H,4,7,10-12H2,(H,31,39)(H,32,35,38)
InChIKeyNCDXGVNUBLSZFL-UHFFFAOYSA-N
MW596.54 g/mol
LogP3.64
Rot. Bonds12

About 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide

1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide (PubChem CID 118640347) has the molecular formula C24H21F5N8O3S and a molecular weight of 596.54 g/mol. Its IUPAC name is 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
PubChem CID118640347
Molecular FormulaC24H21F5N8O3S
Molecular Weight596.54 g/mol
Exact Mass596.14
IUPAC Name1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
SMILESO=C(Cc1cc(OC(F)(F)F)ccc1F)Nc1nnc(CCC(F)Cn2cc(C(=O)NCc3ccccn3)nn2)s1
InChIInChI=1S/C24H21F5N8O3S/c25-15(12-37-13-19(33-36-37)22(39)31-11-16-3-1-2-8-30-16)4-7-21-34-35-23(41-21)32-20(38)10-14-9-17(5-6-18(14)26)40-24(27,28)29/h1-3,5-6,8-9,13,15H,4,7,10-12H2,(H,31,39)(H,32,35,38)
InChIKeyNCDXGVNUBLSZFL-UHFFFAOYSA-N
XLogP3.64
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.54
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide (CID 118640347) is 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide is O=C(Cc1cc(OC(F)(F)F)ccc1F)Nc1nnc(CCC(F)Cn2cc(C(=O)NCc3ccccn3)nn2)s1.
What is the InChIKey of 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
The InChIKey is NCDXGVNUBLSZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F5N8O3S/c25-15(12-37-13-19(33-36-37)22(39)31-11-16-3-1-2-8-30-16)4-7-21-34-35-23(41-21)32-20(38)10-14-9-17(5-6-18(14)26)40-24(27,28)29/h1-3,5-6,8-9,13,15H,4,7,10-12H2,(H,31,39)(H,32,35,38).
What are the key properties of 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 596.54 g/mol, XLogP of 3.64, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 118640347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).