5-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide

C25H23F5N8O3S — CID 118640634

IUPAC5-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(CNC(=O)c2cn(CC(F)CCc3nnc(C(=O)NCc4cc(OC(F)(F)F)ccc4F)s3)nn2)cn1
InChIInChI=1S/C25H23F5N8O3S/c1-14-2-3-15(9-31-14)10-32-22(39)20-13-38(37-34-20)12-17(26)4-7-21-35-36-24(42-21)23(40)33-11-16-8-18(5-6-19(16)27)41-25(28,29)30/h2-3,5-6,8-9,13,17H,4,7,10-12H2,1H3,(H,32,39)(H,33,40)
InChIKeyCGJNPNXQZJGDGV-UHFFFAOYSA-N
MW610.57 g/mol
LogP3.70
Rot. Bonds12

About 5-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide

5-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 118640634) has the molecular formula C25H23F5N8O3S and a molecular weight of 610.57 g/mol. Its IUPAC name is 5-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID118640634
Molecular FormulaC25H23F5N8O3S
Molecular Weight610.57 g/mol
Exact Mass610.15
IUPAC Name5-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(CNC(=O)c2cn(CC(F)CCc3nnc(C(=O)NCc4cc(OC(F)(F)F)ccc4F)s3)nn2)cn1
InChIInChI=1S/C25H23F5N8O3S/c1-14-2-3-15(9-31-14)10-32-22(39)20-13-38(37-34-20)12-17(26)4-7-21-35-36-24(42-21)23(40)33-11-16-8-18(5-6-19(16)27)41-25(28,29)30/h2-3,5-6,8-9,13,17H,4,7,10-12H2,1H3,(H,32,39)(H,33,40)
InChIKeyCGJNPNXQZJGDGV-UHFFFAOYSA-N
XLogP3.70
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 ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 118640634) is 5-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(CNC(=O)c2cn(CC(F)CCc3nnc(C(=O)NCc4cc(OC(F)(F)F)ccc4F)s3)nn2)cn1.
What is the InChIKey of 5-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is CGJNPNXQZJGDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F5N8O3S/c1-14-2-3-15(9-31-14)10-32-22(39)20-13-38(37-34-20)12-17(26)4-7-21-35-36-24(42-21)23(40)33-11-16-8-18(5-6-19(16)27)41-25(28,29)30/h2-3,5-6,8-9,13,17H,4,7,10-12H2,1H3,(H,32,39)(H,33,40).
What are the key properties of 5-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 610.57 g/mol, XLogP of 3.70, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 118640634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).