methyl 3-[[[1-[2-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]benzoate

C20H23FN8O4 — CID 118646627

IUPACmethyl 3-[[[1-[2-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]benzoate
SMILESCNC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3cccc(C(=O)OC)c3)nn2)nn1
InChIInChI=1S/C20H23FN8O4/c1-22-18(30)16-11-28(26-24-16)7-6-15(21)10-29-12-17(25-27-29)19(31)23-9-13-4-3-5-14(8-13)20(32)33-2/h3-5,8,11-12,15H,6-7,9-10H2,1-2H3,(H,22,30)(H,23,31)
InChIKeyOKXGCKQKRPKZTK-UHFFFAOYSA-N
MW458.45 g/mol
LogP0.37
Rot. Bonds10

About methyl 3-[[[1-[2-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]benzoate

methyl 3-[[[1-[2-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]benzoate (PubChem CID 118646627) has the molecular formula C20H23FN8O4 and a molecular weight of 458.45 g/mol. Its IUPAC name is methyl 3-[[[1-[2-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[[1-[2-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]benzoate
PubChem CID118646627
Molecular FormulaC20H23FN8O4
Molecular Weight458.45 g/mol
Exact Mass458.18
IUPAC Namemethyl 3-[[[1-[2-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]benzoate
SMILESCNC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3cccc(C(=O)OC)c3)nn2)nn1
InChIInChI=1S/C20H23FN8O4/c1-22-18(30)16-11-28(26-24-16)7-6-15(21)10-29-12-17(25-27-29)19(31)23-9-13-4-3-5-14(8-13)20(32)33-2/h3-5,8,11-12,15H,6-7,9-10H2,1-2H3,(H,22,30)(H,23,31)
InChIKeyOKXGCKQKRPKZTK-UHFFFAOYSA-N
XLogP0.37
TPSA145.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[1-[2-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 3-[[[1-[2-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]benzoate (CID 118646627) is methyl 3-[[[1-[2-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[[1-[2-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 3-[[[1-[2-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]benzoate is CNC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3cccc(C(=O)OC)c3)nn2)nn1.
What is the InChIKey of methyl 3-[[[1-[2-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]benzoate?
The InChIKey is OKXGCKQKRPKZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN8O4/c1-22-18(30)16-11-28(26-24-16)7-6-15(21)10-29-12-17(25-27-29)19(31)23-9-13-4-3-5-14(8-13)20(32)33-2/h3-5,8,11-12,15H,6-7,9-10H2,1-2H3,(H,22,30)(H,23,31).
What are the key properties of methyl 3-[[[1-[2-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]benzoate?
methyl 3-[[[1-[2-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]benzoate has a molecular weight of 458.45 g/mol, XLogP of 0.37, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[1-[2-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 118646627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).