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

C25H21F7N8O3S — CID 118646429

IUPAC5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cn1)c1cn(CC(F)CCc2nnc(C(=O)NCc3cccc(OC(F)(F)F)c3)s2)nn1
InChIInChI=1S/C25H21F7N8O3S/c26-16(12-40-13-19(36-39-40)21(41)35-11-17-6-4-15(10-33-17)24(27,28)29)5-7-20-37-38-23(44-20)22(42)34-9-14-2-1-3-18(8-14)43-25(30,31)32/h1-4,6,8,10,13,16H,5,7,9,11-12H2,(H,34,42)(H,35,41)
InChIKeyHJYLXTHLIRTISC-UHFFFAOYSA-N
MW646.55 g/mol
LogP4.27
Rot. Bonds12

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

5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 118646429) has the molecular formula C25H21F7N8O3S and a molecular weight of 646.55 g/mol. Its IUPAC name is 5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID118646429
Molecular FormulaC25H21F7N8O3S
Molecular Weight646.55 g/mol
Exact Mass646.13
IUPAC Name5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cn1)c1cn(CC(F)CCc2nnc(C(=O)NCc3cccc(OC(F)(F)F)c3)s2)nn1
InChIInChI=1S/C25H21F7N8O3S/c26-16(12-40-13-19(36-39-40)21(41)35-11-17-6-4-15(10-33-17)24(27,28)29)5-7-20-37-38-23(44-20)22(42)34-9-14-2-1-3-18(8-14)43-25(30,31)32/h1-4,6,8,10,13,16H,5,7,9,11-12H2,(H,34,42)(H,35,41)
InChIKeyHJYLXTHLIRTISC-UHFFFAOYSA-N
XLogP4.27
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.55
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 118646429) is 5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide is O=C(NCc1ccc(C(F)(F)F)cn1)c1cn(CC(F)CCc2nnc(C(=O)NCc3cccc(OC(F)(F)F)c3)s2)nn1.
What is the InChIKey of 5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is HJYLXTHLIRTISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F7N8O3S/c26-16(12-40-13-19(36-39-40)21(41)35-11-17-6-4-15(10-33-17)24(27,28)29)5-7-20-37-38-23(44-20)22(42)34-9-14-2-1-3-18(8-14)43-25(30,31)32/h1-4,6,8,10,13,16H,5,7,9,11-12H2,(H,34,42)(H,35,41).
What are the key properties of 5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[3-fluoro-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 646.55 g/mol, XLogP of 4.27, 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-[[5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 118646429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).