1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carbohydrazide;5-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3,4-oxadiazol-2-one

C49H36F6N8O7S2 — CID 158214927

IUPAC1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carbohydrazide;5-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCS(=O)(=O)c1cccc(-c2ccc(-n3cc(-c4n[nH]c(=O)o4)nc3-c3ccccc3C(F)(F)F)cc2)c1.CS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(=O)NN)nc3-c3ccccc3C(F)(F)F)cc2)c1
InChIInChI=1S/C25H17F3N4O4S.C24H19F3N4O3S/c1-37(34,35)18-6-4-5-16(13-18)15-9-11-17(12-10-15)32-14-21(23-30-31-24(33)36-23)29-22(32)19-7-2-3-8-20(19)25(26,27)28;1-35(33,34)18-6-4-5-16(13-18)15-9-11-17(12-10-15)31-14-21(23(32)30-28)29-22(31)19-7-2-3-8-20(19)24(25,26)27/h2-14H,1H3,(H,31,33);2-14H,28H2,1H3,(H,30,32)
InChIKeyGCNNQSNJBQFPMU-UHFFFAOYSA-N
MW1027.00 g/mol
LogP9.20
Rot. Bonds10

About 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carbohydrazide;5-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3,4-oxadiazol-2-one

1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carbohydrazide;5-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 158214927) has the molecular formula C49H36F6N8O7S2 and a molecular weight of 1027.00 g/mol. Its IUPAC name is 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carbohydrazide;5-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carbohydrazide;5-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3,4-oxadiazol-2-one
PubChem CID158214927
Molecular FormulaC49H36F6N8O7S2
Molecular Weight1027.00 g/mol
Exact Mass1026.21
IUPAC Name1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carbohydrazide;5-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCS(=O)(=O)c1cccc(-c2ccc(-n3cc(-c4n[nH]c(=O)o4)nc3-c3ccccc3C(F)(F)F)cc2)c1.CS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(=O)NN)nc3-c3ccccc3C(F)(F)F)cc2)c1
InChIInChI=1S/C25H17F3N4O4S.C24H19F3N4O3S/c1-37(34,35)18-6-4-5-16(13-18)15-9-11-17(12-10-15)32-14-21(23-30-31-24(33)36-23)29-22(32)19-7-2-3-8-20(19)25(26,27)28;1-35(33,34)18-6-4-5-16(13-18)15-9-11-17(12-10-15)31-14-21(23(32)30-28)29-22(31)19-7-2-3-8-20(19)24(25,26)27/h2-14H,1H3,(H,31,33);2-14H,28H2,1H3,(H,30,32)
InChIKeyGCNNQSNJBQFPMU-UHFFFAOYSA-N
XLogP9.20
TPSA217.93 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.00
LogP ≤ 59.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carbohydrazide;5-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carbohydrazide;5-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3,4-oxadiazol-2-one (CID 158214927) is 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carbohydrazide;5-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carbohydrazide;5-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carbohydrazide;5-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3,4-oxadiazol-2-one is CS(=O)(=O)c1cccc(-c2ccc(-n3cc(-c4n[nH]c(=O)o4)nc3-c3ccccc3C(F)(F)F)cc2)c1.CS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(=O)NN)nc3-c3ccccc3C(F)(F)F)cc2)c1.
What is the InChIKey of 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carbohydrazide;5-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is GCNNQSNJBQFPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N4O4S.C24H19F3N4O3S/c1-37(34,35)18-6-4-5-16(13-18)15-9-11-17(12-10-15)32-14-21(23-30-31-24(33)36-23)29-22(32)19-7-2-3-8-20(19)25(26,27)28;1-35(33,34)18-6-4-5-16(13-18)15-9-11-17(12-10-15)31-14-21(23(32)30-28)29-22(31)19-7-2-3-8-20(19)24(25,26)27/h2-14H,1H3,(H,31,33);2-14H,28H2,1H3,(H,30,32).
What are the key properties of 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carbohydrazide;5-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3,4-oxadiazol-2-one?
1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carbohydrazide;5-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 1027.00 g/mol, XLogP of 9.20, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carbohydrazide;5-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 158214927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).