tert-butyl 1-[2-fluoro-4-[5-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxylate

C21H23F4N7O3S — CID 118640341

IUPACtert-butyl 1-[2-fluoro-4-[5-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1cn(CC(F)CCc2nnc(C(=O)NCc3cc(C(F)(F)F)ccn3)s2)nn1
InChIInChI=1S/C21H23F4N7O3S/c1-20(2,3)35-19(34)15-11-32(31-28-15)10-13(22)4-5-16-29-30-18(36-16)17(33)27-9-14-8-12(6-7-26-14)21(23,24)25/h6-8,11,13H,4-5,9-10H2,1-3H3,(H,27,33)
InChIKeyFVLCCFRUMHQDHM-UHFFFAOYSA-N
MW529.52 g/mol
LogP3.40
Rot. Bonds9

About tert-butyl 1-[2-fluoro-4-[5-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxylate

tert-butyl 1-[2-fluoro-4-[5-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxylate (PubChem CID 118640341) has the molecular formula C21H23F4N7O3S and a molecular weight of 529.52 g/mol. Its IUPAC name is tert-butyl 1-[2-fluoro-4-[5-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[2-fluoro-4-[5-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxylate
PubChem CID118640341
Molecular FormulaC21H23F4N7O3S
Molecular Weight529.52 g/mol
Exact Mass529.15
IUPAC Nametert-butyl 1-[2-fluoro-4-[5-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1cn(CC(F)CCc2nnc(C(=O)NCc3cc(C(F)(F)F)ccn3)s2)nn1
InChIInChI=1S/C21H23F4N7O3S/c1-20(2,3)35-19(34)15-11-32(31-28-15)10-13(22)4-5-16-29-30-18(36-16)17(33)27-9-14-8-12(6-7-26-14)21(23,24)25/h6-8,11,13H,4-5,9-10H2,1-3H3,(H,27,33)
InChIKeyFVLCCFRUMHQDHM-UHFFFAOYSA-N
XLogP3.40
TPSA124.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-fluoro-4-[5-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxylate?
The IUPAC name of tert-butyl 1-[2-fluoro-4-[5-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxylate (CID 118640341) is tert-butyl 1-[2-fluoro-4-[5-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[2-fluoro-4-[5-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxylate?
The canonical SMILES for tert-butyl 1-[2-fluoro-4-[5-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxylate is CC(C)(C)OC(=O)c1cn(CC(F)CCc2nnc(C(=O)NCc3cc(C(F)(F)F)ccn3)s2)nn1.
What is the InChIKey of tert-butyl 1-[2-fluoro-4-[5-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxylate?
The InChIKey is FVLCCFRUMHQDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N7O3S/c1-20(2,3)35-19(34)15-11-32(31-28-15)10-13(22)4-5-16-29-30-18(36-16)17(33)27-9-14-8-12(6-7-26-14)21(23,24)25/h6-8,11,13H,4-5,9-10H2,1-3H3,(H,27,33).
What are the key properties of tert-butyl 1-[2-fluoro-4-[5-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxylate?
tert-butyl 1-[2-fluoro-4-[5-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxylate has a molecular weight of 529.52 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[2-fluoro-4-[5-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxylate is sourced from PubChem (CID 118640341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).