methyl 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxylate

C18H18F4N8O3 — CID 118640404

IUPACmethyl 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)nn1
InChIInChI=1S/C18H18F4N8O3/c1-33-17(32)15-10-29(27-26-15)5-3-12(19)8-30-9-14(25-28-30)16(31)24-7-13-6-11(2-4-23-13)18(20,21)22/h2,4,6,9-10,12H,3,5,7-8H2,1H3,(H,24,31)
InChIKeyJMFIYAPJYOJXMB-UHFFFAOYSA-N
MW470.39 g/mol
LogP1.43
Rot. Bonds9

About methyl 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxylate

methyl 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxylate (PubChem CID 118640404) has the molecular formula C18H18F4N8O3 and a molecular weight of 470.39 g/mol. Its IUPAC name is methyl 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxylate
PubChem CID118640404
Molecular FormulaC18H18F4N8O3
Molecular Weight470.39 g/mol
Exact Mass470.14
IUPAC Namemethyl 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)nn1
InChIInChI=1S/C18H18F4N8O3/c1-33-17(32)15-10-29(27-26-15)5-3-12(19)8-30-9-14(25-28-30)16(31)24-7-13-6-11(2-4-23-13)18(20,21)22/h2,4,6,9-10,12H,3,5,7-8H2,1H3,(H,24,31)
InChIKeyJMFIYAPJYOJXMB-UHFFFAOYSA-N
XLogP1.43
TPSA129.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.39
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxylate (CID 118640404) is methyl 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxylate is COC(=O)c1cn(CCC(F)Cn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)nn1.
What is the InChIKey of methyl 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxylate?
The InChIKey is JMFIYAPJYOJXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N8O3/c1-33-17(32)15-10-29(27-26-15)5-3-12(19)8-30-9-14(25-28-30)16(31)24-7-13-6-11(2-4-23-13)18(20,21)22/h2,4,6,9-10,12H,3,5,7-8H2,1H3,(H,24,31).
What are the key properties of methyl 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxylate?
methyl 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxylate has a molecular weight of 470.39 g/mol, XLogP of 1.43, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxylate is sourced from PubChem (CID 118640404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).