N-[2-(3,4-dichlorophenyl)ethyl]-5-[4-(trifluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide

C18H13Cl2F3N4O4S — CID 91143415

IUPACN-[2-(3,4-dichlorophenyl)ethyl]-5-[4-(trifluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(NCCc1ccc(Cl)c(Cl)c1)c1nnc(-c2ccc(NS(=O)(=O)C(F)(F)F)cc2)o1
InChIInChI=1S/C18H13Cl2F3N4O4S/c19-13-6-1-10(9-14(13)20)7-8-24-15(28)17-26-25-16(31-17)11-2-4-12(5-3-11)27-32(29,30)18(21,22)23/h1-6,9,27H,7-8H2,(H,24,28)
InChIKeyKFFAGVULJZDNKW-UHFFFAOYSA-N
MW509.29 g/mol
LogP4.28
Rot. Bonds7

About N-[2-(3,4-dichlorophenyl)ethyl]-5-[4-(trifluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide

N-[2-(3,4-dichlorophenyl)ethyl]-5-[4-(trifluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 91143415) has the molecular formula C18H13Cl2F3N4O4S and a molecular weight of 509.29 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)ethyl]-5-[4-(trifluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)ethyl]-5-[4-(trifluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID91143415
Molecular FormulaC18H13Cl2F3N4O4S
Molecular Weight509.29 g/mol
Exact Mass508.00
IUPAC NameN-[2-(3,4-dichlorophenyl)ethyl]-5-[4-(trifluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(NCCc1ccc(Cl)c(Cl)c1)c1nnc(-c2ccc(NS(=O)(=O)C(F)(F)F)cc2)o1
InChIInChI=1S/C18H13Cl2F3N4O4S/c19-13-6-1-10(9-14(13)20)7-8-24-15(28)17-26-25-16(31-17)11-2-4-12(5-3-11)27-32(29,30)18(21,22)23/h1-6,9,27H,7-8H2,(H,24,28)
InChIKeyKFFAGVULJZDNKW-UHFFFAOYSA-N
XLogP4.28
TPSA114.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.29
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)ethyl]-5-[4-(trifluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)ethyl]-5-[4-(trifluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide (CID 91143415) is N-[2-(3,4-dichlorophenyl)ethyl]-5-[4-(trifluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)ethyl]-5-[4-(trifluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)ethyl]-5-[4-(trifluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide is O=C(NCCc1ccc(Cl)c(Cl)c1)c1nnc(-c2ccc(NS(=O)(=O)C(F)(F)F)cc2)o1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)ethyl]-5-[4-(trifluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is KFFAGVULJZDNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F3N4O4S/c19-13-6-1-10(9-14(13)20)7-8-24-15(28)17-26-25-16(31-17)11-2-4-12(5-3-11)27-32(29,30)18(21,22)23/h1-6,9,27H,7-8H2,(H,24,28).
What are the key properties of N-[2-(3,4-dichlorophenyl)ethyl]-5-[4-(trifluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide?
N-[2-(3,4-dichlorophenyl)ethyl]-5-[4-(trifluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 509.29 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)ethyl]-5-[4-(trifluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 91143415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).