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

C25H24F4N8O3S — CID 118640593

IUPAC1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
SMILESCc1cncc(CNC(=O)c2cn(CC(F)CCc3nnc(NC(=O)Cc4cccc(OC(F)(F)F)c4)s3)nn2)c1
InChIInChI=1S/C25H24F4N8O3S/c1-15-7-17(11-30-10-15)12-31-23(39)20-14-37(36-33-20)13-18(26)5-6-22-34-35-24(41-22)32-21(38)9-16-3-2-4-19(8-16)40-25(27,28)29/h2-4,7-8,10-11,14,18H,5-6,9,12-13H2,1H3,(H,31,39)(H,32,35,38)
InChIKeyGDQOJVYZPFBMCV-UHFFFAOYSA-N
MW592.58 g/mol
LogP3.81
Rot. Bonds12

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

1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methyl-3-pyridinyl)methyl]triazole-4-carboxamide (PubChem CID 118640593) has the molecular formula C25H24F4N8O3S and a molecular weight of 592.58 g/mol. Its IUPAC name is 1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methyl-3-pyridinyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
PubChem CID118640593
Molecular FormulaC25H24F4N8O3S
Molecular Weight592.58 g/mol
Exact Mass592.16
IUPAC Name1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
SMILESCc1cncc(CNC(=O)c2cn(CC(F)CCc3nnc(NC(=O)Cc4cccc(OC(F)(F)F)c4)s3)nn2)c1
InChIInChI=1S/C25H24F4N8O3S/c1-15-7-17(11-30-10-15)12-31-23(39)20-14-37(36-33-20)13-18(26)5-6-22-34-35-24(41-22)32-21(38)9-16-3-2-4-19(8-16)40-25(27,28)29/h2-4,7-8,10-11,14,18H,5-6,9,12-13H2,1H3,(H,31,39)(H,32,35,38)
InChIKeyGDQOJVYZPFBMCV-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methyl-3-pyridinyl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methyl-3-pyridinyl)methyl]triazole-4-carboxamide (CID 118640593) is 1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methyl-3-pyridinyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methyl-3-pyridinyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methyl-3-pyridinyl)methyl]triazole-4-carboxamide is Cc1cncc(CNC(=O)c2cn(CC(F)CCc3nnc(NC(=O)Cc4cccc(OC(F)(F)F)c4)s3)nn2)c1.
What is the InChIKey of 1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methyl-3-pyridinyl)methyl]triazole-4-carboxamide?
The InChIKey is GDQOJVYZPFBMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N8O3S/c1-15-7-17(11-30-10-15)12-31-23(39)20-14-37(36-33-20)13-18(26)5-6-22-34-35-24(41-22)32-21(38)9-16-3-2-4-19(8-16)40-25(27,28)29/h2-4,7-8,10-11,14,18H,5-6,9,12-13H2,1H3,(H,31,39)(H,32,35,38).
What are the key properties of 1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methyl-3-pyridinyl)methyl]triazole-4-carboxamide?
1-[2-fluoro-4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methyl-3-pyridinyl)methyl]triazole-4-carboxamide has a molecular weight of 592.58 g/mol, XLogP of 3.81, 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-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[(5-methyl-3-pyridinyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 118640593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).