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

C25H23F5N8O3S — CID 118640345

IUPAC1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide
SMILESCc1ccnc(CNC(=O)c2cn(CC(F)CCc3nnc(NC(=O)Cc4cc(OC(F)(F)F)ccc4F)s3)nn2)c1
InChIInChI=1S/C25H23F5N8O3S/c1-14-6-7-31-17(8-14)11-32-23(40)20-13-38(37-34-20)12-16(26)2-5-22-35-36-24(42-22)33-21(39)10-15-9-18(3-4-19(15)27)41-25(28,29)30/h3-4,6-9,13,16H,2,5,10-12H2,1H3,(H,32,40)(H,33,36,39)
InChIKeyCSVCIQRSJXBLKQ-UHFFFAOYSA-N
MW610.57 g/mol
LogP3.95
Rot. Bonds12

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

1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide (PubChem CID 118640345) has the molecular formula C25H23F5N8O3S and a molecular weight of 610.57 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-[(4-methyl-2-pyridinyl)methyl]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-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide
PubChem CID118640345
Molecular FormulaC25H23F5N8O3S
Molecular Weight610.57 g/mol
Exact Mass610.15
IUPAC Name1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide
SMILESCc1ccnc(CNC(=O)c2cn(CC(F)CCc3nnc(NC(=O)Cc4cc(OC(F)(F)F)ccc4F)s3)nn2)c1
InChIInChI=1S/C25H23F5N8O3S/c1-14-6-7-31-17(8-14)11-32-23(40)20-13-38(37-34-20)12-16(26)2-5-22-35-36-24(42-22)33-21(39)10-15-9-18(3-4-19(15)27)41-25(28,29)30/h3-4,6-9,13,16H,2,5,10-12H2,1H3,(H,32,40)(H,33,36,39)
InChIKeyCSVCIQRSJXBLKQ-UHFFFAOYSA-N
XLogP3.95
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.57
LogP ≤ 53.95
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-[(4-methyl-2-pyridinyl)methyl]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-[(4-methyl-2-pyridinyl)methyl]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-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide (CID 118640345) is 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]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-[(4-methyl-2-pyridinyl)methyl]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-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide is Cc1ccnc(CNC(=O)c2cn(CC(F)CCc3nnc(NC(=O)Cc4cc(OC(F)(F)F)ccc4F)s3)nn2)c1.
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-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide?
The InChIKey is CSVCIQRSJXBLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F5N8O3S/c1-14-6-7-31-17(8-14)11-32-23(40)20-13-38(37-34-20)12-16(26)2-5-22-35-36-24(42-22)33-21(39)10-15-9-18(3-4-19(15)27)41-25(28,29)30/h3-4,6-9,13,16H,2,5,10-12H2,1H3,(H,32,40)(H,33,36,39).
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-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide?
1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide has a molecular weight of 610.57 g/mol, XLogP of 3.95, 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-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 118640345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).