4-[1-[3-fluoro-4-[4-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]propanoyl]triazol-1-yl]butyl]triazol-4-yl]-4-oxobutanenitrile

C22H20F5N7O3 — CID 159031810

IUPAC4-[1-[3-fluoro-4-[4-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]propanoyl]triazol-1-yl]butyl]triazol-4-yl]-4-oxobutanenitrile
SMILESN#CCCC(=O)c1cn(CCC(F)Cn2cc(C(=O)CCc3cc(OC(F)(F)F)ccc3F)nn2)nn1
InChIInChI=1S/C22H20F5N7O3/c23-15(7-9-33-12-18(29-31-33)20(35)2-1-8-28)11-34-13-19(30-32-34)21(36)6-3-14-10-16(4-5-17(14)24)37-22(25,26)27/h4-5,10,12-13,15H,1-3,6-7,9,11H2
InChIKeyJUZBFXPDTWVKOS-UHFFFAOYSA-N
MW525.44 g/mol
LogP3.64
Rot. Bonds13

About 4-[1-[3-fluoro-4-[4-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]propanoyl]triazol-1-yl]butyl]triazol-4-yl]-4-oxobutanenitrile

4-[1-[3-fluoro-4-[4-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]propanoyl]triazol-1-yl]butyl]triazol-4-yl]-4-oxobutanenitrile (PubChem CID 159031810) has the molecular formula C22H20F5N7O3 and a molecular weight of 525.44 g/mol. Its IUPAC name is 4-[1-[3-fluoro-4-[4-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]propanoyl]triazol-1-yl]butyl]triazol-4-yl]-4-oxobutanenitrile.

Molecular Properties

Compound Name4-[1-[3-fluoro-4-[4-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]propanoyl]triazol-1-yl]butyl]triazol-4-yl]-4-oxobutanenitrile
PubChem CID159031810
Molecular FormulaC22H20F5N7O3
Molecular Weight525.44 g/mol
Exact Mass525.15
IUPAC Name4-[1-[3-fluoro-4-[4-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]propanoyl]triazol-1-yl]butyl]triazol-4-yl]-4-oxobutanenitrile
SMILESN#CCCC(=O)c1cn(CCC(F)Cn2cc(C(=O)CCc3cc(OC(F)(F)F)ccc3F)nn2)nn1
InChIInChI=1S/C22H20F5N7O3/c23-15(7-9-33-12-18(29-31-33)20(35)2-1-8-28)11-34-13-19(30-32-34)21(36)6-3-14-10-16(4-5-17(14)24)37-22(25,26)27/h4-5,10,12-13,15H,1-3,6-7,9,11H2
InChIKeyJUZBFXPDTWVKOS-UHFFFAOYSA-N
XLogP3.64
TPSA128.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.44
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[2-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118646630
N-[[6-(1,1-difluoroethoxy)-2-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
CID 158288918
1-[2-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 118640768
N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[3-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide
CID 118653282
1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide
CID 118646624
1-[3-fluoro-4-[methyl(2H-triazole-4-carbonyl)amino]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 139451693
N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-[4-(4-formamidotriazol-1-yl)butyl]triazole-4-carboxamide
CID 154982637
N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[3-fluoro-4-[4-[[2-(3-fluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide
CID 158228719
1-[4-[4-(4-cyano-3-oxobutyl)-2-methylidene-1-pyridinyl]-2-fluorobutyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 162574573
3-[3-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide
CID 154982626
N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide
CID 160827595
1-[4-[4-[[2-[5-(1,1-difluoroethoxy)-2-fluorophenyl]acetyl]amino]triazol-1-yl]-3-fluorobutyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide
CID 146527768

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-fluoro-4-[4-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]propanoyl]triazol-1-yl]butyl]triazol-4-yl]-4-oxobutanenitrile?
The IUPAC name of 4-[1-[3-fluoro-4-[4-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]propanoyl]triazol-1-yl]butyl]triazol-4-yl]-4-oxobutanenitrile (CID 159031810) is 4-[1-[3-fluoro-4-[4-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]propanoyl]triazol-1-yl]butyl]triazol-4-yl]-4-oxobutanenitrile.
What is the SMILES notation for 4-[1-[3-fluoro-4-[4-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]propanoyl]triazol-1-yl]butyl]triazol-4-yl]-4-oxobutanenitrile?
The canonical SMILES for 4-[1-[3-fluoro-4-[4-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]propanoyl]triazol-1-yl]butyl]triazol-4-yl]-4-oxobutanenitrile is N#CCCC(=O)c1cn(CCC(F)Cn2cc(C(=O)CCc3cc(OC(F)(F)F)ccc3F)nn2)nn1.
What is the InChIKey of 4-[1-[3-fluoro-4-[4-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]propanoyl]triazol-1-yl]butyl]triazol-4-yl]-4-oxobutanenitrile?
The InChIKey is JUZBFXPDTWVKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F5N7O3/c23-15(7-9-33-12-18(29-31-33)20(35)2-1-8-28)11-34-13-19(30-32-34)21(36)6-3-14-10-16(4-5-17(14)24)37-22(25,26)27/h4-5,10,12-13,15H,1-3,6-7,9,11H2.
What are the key properties of 4-[1-[3-fluoro-4-[4-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]propanoyl]triazol-1-yl]butyl]triazol-4-yl]-4-oxobutanenitrile?
4-[1-[3-fluoro-4-[4-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]propanoyl]triazol-1-yl]butyl]triazol-4-yl]-4-oxobutanenitrile has a molecular weight of 525.44 g/mol, XLogP of 3.64, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-fluoro-4-[4-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]propanoyl]triazol-1-yl]butyl]triazol-4-yl]-4-oxobutanenitrile is sourced from PubChem (CID 159031810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).