carbamoyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboximidate

C25H19F3N4O4S — CID 143695348

IUPACcarbamoyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboximidate
SMILES[H]/N=C(\OC(N)=O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C25H19F3N4O4S/c1-37(34,35)18-6-4-5-16(13-18)15-9-11-17(12-10-15)32-14-21(22(29)36-24(30)33)31-23(32)19-7-2-3-8-20(19)25(26,27)28/h2-14,29H,1H3,(H2,30,33)/b29-22-
InChIKeyCICUJNKYBDBLFH-IADYIPOJSA-N
MW528.51 g/mol
LogP5.05
Rot. Bonds5

About carbamoyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboximidate

carbamoyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboximidate (PubChem CID 143695348) has the molecular formula C25H19F3N4O4S and a molecular weight of 528.51 g/mol. Its IUPAC name is carbamoyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboximidate.

Molecular Properties

Compound Namecarbamoyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboximidate
PubChem CID143695348
Molecular FormulaC25H19F3N4O4S
Molecular Weight528.51 g/mol
Exact Mass528.11
IUPAC Namecarbamoyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboximidate
SMILES[H]/N=C(\OC(N)=O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C25H19F3N4O4S/c1-37(34,35)18-6-4-5-16(13-18)15-9-11-17(12-10-15)32-14-21(22(29)36-24(30)33)31-23(32)19-7-2-3-8-20(19)25(26,27)28/h2-14,29H,1H3,(H2,30,33)/b29-22-
InChIKeyCICUJNKYBDBLFH-IADYIPOJSA-N
XLogP5.05
TPSA128.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.51
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamoyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboximidate?
The IUPAC name of carbamoyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboximidate (CID 143695348) is carbamoyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboximidate.
What is the SMILES notation for carbamoyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboximidate?
The canonical SMILES for carbamoyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboximidate is [H]/N=C(\OC(N)=O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(-c2ccccc2C(F)(F)F)n1.
What is the InChIKey of carbamoyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboximidate?
The InChIKey is CICUJNKYBDBLFH-IADYIPOJSA-N. The full InChI is InChI=1S/C25H19F3N4O4S/c1-37(34,35)18-6-4-5-16(13-18)15-9-11-17(12-10-15)32-14-21(22(29)36-24(30)33)31-23(32)19-7-2-3-8-20(19)25(26,27)28/h2-14,29H,1H3,(H2,30,33)/b29-22-.
What are the key properties of carbamoyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboximidate?
carbamoyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboximidate has a molecular weight of 528.51 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboximidate is sourced from PubChem (CID 143695348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).