2-(2-chlorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide

C25H19ClF3N3O3S — CID 59251442

IUPAC2-(2-chlorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
SMILESCS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(=O)NCC(F)(F)F)nc3-c3ccccc3Cl)cc2)c1
InChIInChI=1S/C25H19ClF3N3O3S/c1-36(34,35)19-6-4-5-17(13-19)16-9-11-18(12-10-16)32-14-22(24(33)30-15-25(27,28)29)31-23(32)20-7-2-3-8-21(20)26/h2-14H,15H2,1H3,(H,30,33)
InChIKeyJFMCPWBZTYPULI-UHFFFAOYSA-N
MW533.96 g/mol
LogP5.56
Rot. Bonds6

About 2-(2-chlorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide

2-(2-chlorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide (PubChem CID 59251442) has the molecular formula C25H19ClF3N3O3S and a molecular weight of 533.96 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
PubChem CID59251442
Molecular FormulaC25H19ClF3N3O3S
Molecular Weight533.96 g/mol
Exact Mass533.08
IUPAC Name2-(2-chlorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
SMILESCS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(=O)NCC(F)(F)F)nc3-c3ccccc3Cl)cc2)c1
InChIInChI=1S/C25H19ClF3N3O3S/c1-36(34,35)19-6-4-5-17(13-19)16-9-11-18(12-10-16)32-14-22(24(33)30-15-25(27,28)29)31-23(32)20-7-2-3-8-21(20)26/h2-14H,15H2,1H3,(H,30,33)
InChIKeyJFMCPWBZTYPULI-UHFFFAOYSA-N
XLogP5.56
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.96
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide?
The IUPAC name of 2-(2-chlorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide (CID 59251442) is 2-(2-chlorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide.
What is the SMILES notation for 2-(2-chlorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide?
The canonical SMILES for 2-(2-chlorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide is CS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(=O)NCC(F)(F)F)nc3-c3ccccc3Cl)cc2)c1.
What is the InChIKey of 2-(2-chlorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide?
The InChIKey is JFMCPWBZTYPULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N3O3S/c1-36(34,35)19-6-4-5-17(13-19)16-9-11-18(12-10-16)32-14-22(24(33)30-15-25(27,28)29)31-23(32)20-7-2-3-8-21(20)26/h2-14H,15H2,1H3,(H,30,33).
What are the key properties of 2-(2-chlorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide?
2-(2-chlorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide has a molecular weight of 533.96 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-1-[4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide is sourced from PubChem (CID 59251442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).