N-ethyl-5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide

C20H21F4N7O3S — CID 118646323

IUPACN-ethyl-5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCNC(=O)c1nnc(CCC(F)Cn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)s1
InChIInChI=1S/C20H21F4N7O3S/c1-2-25-18(33)19-29-28-16(35-19)7-6-13(21)10-31-11-15(27-30-31)17(32)26-9-12-4-3-5-14(8-12)34-20(22,23)24/h3-5,8,11,13H,2,6-7,9-10H2,1H3,(H,25,33)(H,26,32)
InChIKeyURZJAIIGVIJDHT-UHFFFAOYSA-N
MW515.49 g/mol
LogP2.68
Rot. Bonds11

About N-ethyl-5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide

N-ethyl-5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 118646323) has the molecular formula C20H21F4N7O3S and a molecular weight of 515.49 g/mol. Its IUPAC name is N-ethyl-5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID118646323
Molecular FormulaC20H21F4N7O3S
Molecular Weight515.49 g/mol
Exact Mass515.14
IUPAC NameN-ethyl-5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCNC(=O)c1nnc(CCC(F)Cn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)s1
InChIInChI=1S/C20H21F4N7O3S/c1-2-25-18(33)19-29-28-16(35-19)7-6-13(21)10-31-11-15(27-30-31)17(32)26-9-12-4-3-5-14(8-12)34-20(22,23)24/h3-5,8,11,13H,2,6-7,9-10H2,1H3,(H,25,33)(H,26,32)
InChIKeyURZJAIIGVIJDHT-UHFFFAOYSA-N
XLogP2.68
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.49
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-ethyl-5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide (CID 118646323) is N-ethyl-5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-ethyl-5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-ethyl-5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide is CCNC(=O)c1nnc(CCC(F)Cn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)s1.
What is the InChIKey of N-ethyl-5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is URZJAIIGVIJDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N7O3S/c1-2-25-18(33)19-29-28-16(35-19)7-6-13(21)10-31-11-15(27-30-31)17(32)26-9-12-4-3-5-14(8-12)34-20(22,23)24/h3-5,8,11,13H,2,6-7,9-10H2,1H3,(H,25,33)(H,26,32).
What are the key properties of N-ethyl-5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?
N-ethyl-5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 515.49 g/mol, XLogP of 2.68, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 118646323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).