N-(2-benzylsulfanylethyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide

C26H22F3N3OS — CID 46081595

IUPACN-(2-benzylsulfanylethyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide
SMILESO=C(NCCSCc1ccccc1)c1cncn1-c1cccc(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C26H22F3N3OS/c27-26(28,29)23-12-5-4-11-22(23)20-9-6-10-21(15-20)32-18-30-16-24(32)25(33)31-13-14-34-17-19-7-2-1-3-8-19/h1-12,15-16,18H,13-14,17H2,(H,31,33)
InChIKeyOLQJEZIRUULWFM-UHFFFAOYSA-N
MW481.54 g/mol
LogP6.22
Rot. Bonds8

About N-(2-benzylsulfanylethyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide

N-(2-benzylsulfanylethyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide (PubChem CID 46081595) has the molecular formula C26H22F3N3OS and a molecular weight of 481.54 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide
PubChem CID46081595
Molecular FormulaC26H22F3N3OS
Molecular Weight481.54 g/mol
Exact Mass481.14
IUPAC NameN-(2-benzylsulfanylethyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide
SMILESO=C(NCCSCc1ccccc1)c1cncn1-c1cccc(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C26H22F3N3OS/c27-26(28,29)23-12-5-4-11-22(23)20-9-6-10-21(15-20)32-18-30-16-24(32)25(33)31-13-14-34-17-19-7-2-1-3-8-19/h1-12,15-16,18H,13-14,17H2,(H,31,33)
InChIKeyOLQJEZIRUULWFM-UHFFFAOYSA-N
XLogP6.22
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.54
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide (CID 46081595) is N-(2-benzylsulfanylethyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide is O=C(NCCSCc1ccccc1)c1cncn1-c1cccc(-c2ccccc2C(F)(F)F)c1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide?
The InChIKey is OLQJEZIRUULWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3OS/c27-26(28,29)23-12-5-4-11-22(23)20-9-6-10-21(15-20)32-18-30-16-24(32)25(33)31-13-14-34-17-19-7-2-1-3-8-19/h1-12,15-16,18H,13-14,17H2,(H,31,33).
What are the key properties of N-(2-benzylsulfanylethyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide?
N-(2-benzylsulfanylethyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide has a molecular weight of 481.54 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 46081595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).