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

C25H22F6N8O3S — CID 118646456

IUPAC5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1cccc(OC(F)(F)F)c1)c1cn(CCCCc2nnc(C(=O)NCc3cncc(C(F)(F)F)c3)s2)nn1
InChIInChI=1S/C25H22F6N8O3S/c26-24(27,28)17-8-16(10-32-13-17)12-34-22(41)23-37-36-20(43-23)6-1-2-7-39-14-19(35-38-39)21(40)33-11-15-4-3-5-18(9-15)42-25(29,30)31/h3-5,8-10,13-14H,1-2,6-7,11-12H2,(H,33,40)(H,34,41)
InChIKeyIWXVAIVUEYAUIJ-UHFFFAOYSA-N
MW628.56 g/mol
LogP4.32
Rot. Bonds12

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

5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 118646456) has the molecular formula C25H22F6N8O3S and a molecular weight of 628.56 g/mol. Its IUPAC name is 5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID118646456
Molecular FormulaC25H22F6N8O3S
Molecular Weight628.56 g/mol
Exact Mass628.14
IUPAC Name5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1cccc(OC(F)(F)F)c1)c1cn(CCCCc2nnc(C(=O)NCc3cncc(C(F)(F)F)c3)s2)nn1
InChIInChI=1S/C25H22F6N8O3S/c26-24(27,28)17-8-16(10-32-13-17)12-34-22(41)23-37-36-20(43-23)6-1-2-7-39-14-19(35-38-39)21(40)33-11-15-4-3-5-18(9-15)42-25(29,30)31/h3-5,8-10,13-14H,1-2,6-7,11-12H2,(H,33,40)(H,34,41)
InChIKeyIWXVAIVUEYAUIJ-UHFFFAOYSA-N
XLogP4.32
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.56
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 118646456) is 5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide is O=C(NCc1cccc(OC(F)(F)F)c1)c1cn(CCCCc2nnc(C(=O)NCc3cncc(C(F)(F)F)c3)s2)nn1.
What is the InChIKey of 5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is IWXVAIVUEYAUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F6N8O3S/c26-24(27,28)17-8-16(10-32-13-17)12-34-22(41)23-37-36-20(43-23)6-1-2-7-39-14-19(35-38-39)21(40)33-11-15-4-3-5-18(9-15)42-25(29,30)31/h3-5,8-10,13-14H,1-2,6-7,11-12H2,(H,33,40)(H,34,41).
What are the key properties of 5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 628.56 g/mol, XLogP of 4.32, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 118646456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).