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

C25H24F4N8O3S — CID 118646311

IUPAC5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(CNC(=O)c2nnc(CCC(F)Cn3cc(C(=O)NCc4cccc(OC(F)(F)F)c4)nn3)s2)cn1
InChIInChI=1S/C25H24F4N8O3S/c1-15-5-6-17(11-30-15)12-32-23(39)24-35-34-21(41-24)8-7-18(26)13-37-14-20(33-36-37)22(38)31-10-16-3-2-4-19(9-16)40-25(27,28)29/h2-6,9,11,14,18H,7-8,10,12-13H2,1H3,(H,31,38)(H,32,39)
InChIKeyYFTGSNVCAVRYSE-UHFFFAOYSA-N
MW592.58 g/mol
LogP3.56
Rot. Bonds12

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

5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 118646311) has the molecular formula C25H24F4N8O3S and a molecular weight of 592.58 g/mol. Its IUPAC name is 5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID118646311
Molecular FormulaC25H24F4N8O3S
Molecular Weight592.58 g/mol
Exact Mass592.16
IUPAC Name5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(CNC(=O)c2nnc(CCC(F)Cn3cc(C(=O)NCc4cccc(OC(F)(F)F)c4)nn3)s2)cn1
InChIInChI=1S/C25H24F4N8O3S/c1-15-5-6-17(11-30-15)12-32-23(39)24-35-34-21(41-24)8-7-18(26)13-37-14-20(33-36-37)22(38)31-10-16-3-2-4-19(9-16)40-25(27,28)29/h2-6,9,11,14,18H,7-8,10,12-13H2,1H3,(H,31,38)(H,32,39)
InChIKeyYFTGSNVCAVRYSE-UHFFFAOYSA-N
XLogP3.56
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.58
LogP ≤ 53.56
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-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 118646311) is 5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(CNC(=O)c2nnc(CCC(F)Cn3cc(C(=O)NCc4cccc(OC(F)(F)F)c4)nn3)s2)cn1.
What is the InChIKey of 5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is YFTGSNVCAVRYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N8O3S/c1-15-5-6-17(11-30-15)12-32-23(39)24-35-34-21(41-24)8-7-18(26)13-37-14-20(33-36-37)22(38)31-10-16-3-2-4-19(9-16)40-25(27,28)29/h2-6,9,11,14,18H,7-8,10,12-13H2,1H3,(H,31,38)(H,32,39).
What are the key properties of 5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 592.58 g/mol, XLogP of 3.56, 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-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 118646311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).