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

C21H20F3N3OS — CID 46081577

IUPACN-(3-methylsulfanylpropyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide
SMILESCSCCCNC(=O)c1cncn1-c1cccc(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C21H20F3N3OS/c1-29-11-5-10-26-20(28)19-13-25-14-27(19)16-7-4-6-15(12-16)17-8-2-3-9-18(17)21(22,23)24/h2-4,6-9,12-14H,5,10-11H2,1H3,(H,26,28)
InChIKeyRLXMEPMNSCMZJA-UHFFFAOYSA-N
MW419.47 g/mol
LogP5.04
Rot. Bonds7

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

N-(3-methylsulfanylpropyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide (PubChem CID 46081577) has the molecular formula C21H20F3N3OS and a molecular weight of 419.47 g/mol. Its IUPAC name is N-(3-methylsulfanylpropyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-methylsulfanylpropyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide
PubChem CID46081577
Molecular FormulaC21H20F3N3OS
Molecular Weight419.47 g/mol
Exact Mass419.13
IUPAC NameN-(3-methylsulfanylpropyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide
SMILESCSCCCNC(=O)c1cncn1-c1cccc(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C21H20F3N3OS/c1-29-11-5-10-26-20(28)19-13-25-14-27(19)16-7-4-6-15(12-16)17-8-2-3-9-18(17)21(22,23)24/h2-4,6-9,12-14H,5,10-11H2,1H3,(H,26,28)
InChIKeyRLXMEPMNSCMZJA-UHFFFAOYSA-N
XLogP5.04
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.47
LogP ≤ 55.04
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-(3-methylsulfanylpropyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide?
The IUPAC name of N-(3-methylsulfanylpropyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide (CID 46081577) is N-(3-methylsulfanylpropyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide.
What is the SMILES notation for N-(3-methylsulfanylpropyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide?
The canonical SMILES for N-(3-methylsulfanylpropyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide is CSCCCNC(=O)c1cncn1-c1cccc(-c2ccccc2C(F)(F)F)c1.
What is the InChIKey of N-(3-methylsulfanylpropyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide?
The InChIKey is RLXMEPMNSCMZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3OS/c1-29-11-5-10-26-20(28)19-13-25-14-27(19)16-7-4-6-15(12-16)17-8-2-3-9-18(17)21(22,23)24/h2-4,6-9,12-14H,5,10-11H2,1H3,(H,26,28).
What are the key properties of N-(3-methylsulfanylpropyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide?
N-(3-methylsulfanylpropyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide has a molecular weight of 419.47 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylpropyl)-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 46081577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).