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

C18H15F3N4O4S — CID 58525310

IUPACN-[(4-methylphenyl)methyl]-5-[3-(trifluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCc1ccc(CNC(=O)c2nnc(-c3cccc(NS(=O)(=O)C(F)(F)F)c3)o2)cc1
InChIInChI=1S/C18H15F3N4O4S/c1-11-5-7-12(8-6-11)10-22-15(26)17-24-23-16(29-17)13-3-2-4-14(9-13)25-30(27,28)18(19,20)21/h2-9,25H,10H2,1H3,(H,22,26)
InChIKeyGZRWCSQHJPYAPR-UHFFFAOYSA-N
MW440.40 g/mol
LogP3.24
Rot. Bonds6

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

N-[(4-methylphenyl)methyl]-5-[3-(trifluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 58525310) has the molecular formula C18H15F3N4O4S and a molecular weight of 440.40 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-5-[3-(trifluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-5-[3-(trifluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID58525310
Molecular FormulaC18H15F3N4O4S
Molecular Weight440.40 g/mol
Exact Mass440.08
IUPAC NameN-[(4-methylphenyl)methyl]-5-[3-(trifluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCc1ccc(CNC(=O)c2nnc(-c3cccc(NS(=O)(=O)C(F)(F)F)c3)o2)cc1
InChIInChI=1S/C18H15F3N4O4S/c1-11-5-7-12(8-6-11)10-22-15(26)17-24-23-16(29-17)13-3-2-4-14(9-13)25-30(27,28)18(19,20)21/h2-9,25H,10H2,1H3,(H,22,26)
InChIKeyGZRWCSQHJPYAPR-UHFFFAOYSA-N
XLogP3.24
TPSA114.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 45270500
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CID 168269540
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CID 22431741
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CID 110391121
CID 110391121
CID 17504777
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CID 11512752
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CID 11592362
CID 11592362
CID 49764149
CID 49764149
CID 49764150
CID 49764150

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-5-[3-(trifluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-5-[3-(trifluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide (CID 58525310) is N-[(4-methylphenyl)methyl]-5-[3-(trifluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-5-[3-(trifluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-5-[3-(trifluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide is Cc1ccc(CNC(=O)c2nnc(-c3cccc(NS(=O)(=O)C(F)(F)F)c3)o2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-5-[3-(trifluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is GZRWCSQHJPYAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O4S/c1-11-5-7-12(8-6-11)10-22-15(26)17-24-23-16(29-17)13-3-2-4-14(9-13)25-30(27,28)18(19,20)21/h2-9,25H,10H2,1H3,(H,22,26).
What are the key properties of N-[(4-methylphenyl)methyl]-5-[3-(trifluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide?
N-[(4-methylphenyl)methyl]-5-[3-(trifluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 440.40 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-5-[3-(trifluoromethylsulfonylamino)phenyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 58525310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).