1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide

C25H20F8N8O3S — CID 118646545

IUPAC1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
SMILESO=C(Cc1cc(OC(F)(F)F)ccc1F)Nc1nnc(CCC(F)Cn2cc(C(=O)NCc3ccc(C(F)(F)F)cn3)nn2)s1
InChIInChI=1S/C25H20F8N8O3S/c26-15(11-41-12-19(37-40-41)22(43)35-10-16-3-1-14(9-34-16)24(28,29)30)2-6-21-38-39-23(45-21)36-20(42)8-13-7-17(4-5-18(13)27)44-25(31,32)33/h1,3-5,7,9,12,15H,2,6,8,10-11H2,(H,35,43)(H,36,39,42)
InChIKeyAPDKMMWMHLBIFX-UHFFFAOYSA-N
MW664.54 g/mol
LogP4.66
Rot. Bonds12

About 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide

1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide (PubChem CID 118646545) has the molecular formula C25H20F8N8O3S and a molecular weight of 664.54 g/mol. Its IUPAC name is 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
PubChem CID118646545
Molecular FormulaC25H20F8N8O3S
Molecular Weight664.54 g/mol
Exact Mass664.13
IUPAC Name1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
SMILESO=C(Cc1cc(OC(F)(F)F)ccc1F)Nc1nnc(CCC(F)Cn2cc(C(=O)NCc3ccc(C(F)(F)F)cn3)nn2)s1
InChIInChI=1S/C25H20F8N8O3S/c26-15(11-41-12-19(37-40-41)22(43)35-10-16-3-1-14(9-34-16)24(28,29)30)2-6-21-38-39-23(45-21)36-20(42)8-13-7-17(4-5-18(13)27)44-25(31,32)33/h1,3-5,7,9,12,15H,2,6,8,10-11H2,(H,35,43)(H,36,39,42)
InChIKeyAPDKMMWMHLBIFX-UHFFFAOYSA-N
XLogP4.66
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 ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide (CID 118646545) is 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide is O=C(Cc1cc(OC(F)(F)F)ccc1F)Nc1nnc(CCC(F)Cn2cc(C(=O)NCc3ccc(C(F)(F)F)cn3)nn2)s1.
What is the InChIKey of 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?
The InChIKey is APDKMMWMHLBIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F8N8O3S/c26-15(11-41-12-19(37-40-41)22(43)35-10-16-3-1-14(9-34-16)24(28,29)30)2-6-21-38-39-23(45-21)36-20(42)8-13-7-17(4-5-18(13)27)44-25(31,32)33/h1,3-5,7,9,12,15H,2,6,8,10-11H2,(H,35,43)(H,36,39,42).
What are the key properties of 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?
1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide has a molecular weight of 664.54 g/mol, XLogP of 4.66, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[5-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118646545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).