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

C25H20F8N8O3S — CID 118646438

IUPAC5-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1cc(OC(F)(F)F)ccc1F)c1cn(CC(F)CCc2nnc(C(=O)NCc3cc(C(F)(F)F)ccn3)s2)nn1
InChIInChI=1S/C25H20F8N8O3S/c26-15(1-4-20-38-39-23(45-20)22(43)36-10-16-8-14(5-6-34-16)24(28,29)30)11-41-12-19(37-40-41)21(42)35-9-13-7-17(2-3-18(13)27)44-25(31,32)33/h2-3,5-8,12,15H,1,4,9-11H2,(H,35,42)(H,36,43)
InChIKeyHHPKAKNUKBUTQR-UHFFFAOYSA-N
MW664.54 g/mol
LogP4.41
Rot. Bonds12

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

5-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 118646438) has the molecular formula C25H20F8N8O3S and a molecular weight of 664.54 g/mol. Its IUPAC name is 5-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID118646438
Molecular FormulaC25H20F8N8O3S
Molecular Weight664.54 g/mol
Exact Mass664.13
IUPAC Name5-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1cc(OC(F)(F)F)ccc1F)c1cn(CC(F)CCc2nnc(C(=O)NCc3cc(C(F)(F)F)ccn3)s2)nn1
InChIInChI=1S/C25H20F8N8O3S/c26-15(1-4-20-38-39-23(45-20)22(43)36-10-16-8-14(5-6-34-16)24(28,29)30)11-41-12-19(37-40-41)21(42)35-9-13-7-17(2-3-18(13)27)44-25(31,32)33/h2-3,5-8,12,15H,1,4,9-11H2,(H,35,42)(H,36,43)
InChIKeyHHPKAKNUKBUTQR-UHFFFAOYSA-N
XLogP4.41
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.54
LogP ≤ 54.41
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-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 118646438) is 5-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide is O=C(NCc1cc(OC(F)(F)F)ccc1F)c1cn(CC(F)CCc2nnc(C(=O)NCc3cc(C(F)(F)F)ccn3)s2)nn1.
What is the InChIKey of 5-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is HHPKAKNUKBUTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F8N8O3S/c26-15(1-4-20-38-39-23(45-20)22(43)36-10-16-8-14(5-6-34-16)24(28,29)30)11-41-12-19(37-40-41)21(42)35-9-13-7-17(2-3-18(13)27)44-25(31,32)33/h2-3,5-8,12,15H,1,4,9-11H2,(H,35,42)(H,36,43).
What are the key properties of 5-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 664.54 g/mol, XLogP of 4.41, 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-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 118646438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).