3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(3-methylsulfanylpropyl)imidazole-4-carboxamide

C22H19F6N3OS — CID 46081329

IUPAC3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(3-methylsulfanylpropyl)imidazole-4-carboxamide
SMILESCSCCCNC(=O)c1cncn1-c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H19F6N3OS/c1-33-8-2-7-30-20(32)19-12-29-13-31(19)18-5-3-14(4-6-18)15-9-16(21(23,24)25)11-17(10-15)22(26,27)28/h3-6,9-13H,2,7-8H2,1H3,(H,30,32)
InChIKeyBIZWNDOHKFBMQA-UHFFFAOYSA-N
MW487.47 g/mol
LogP6.06
Rot. Bonds7

About 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(3-methylsulfanylpropyl)imidazole-4-carboxamide

3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(3-methylsulfanylpropyl)imidazole-4-carboxamide (PubChem CID 46081329) has the molecular formula C22H19F6N3OS and a molecular weight of 487.47 g/mol. Its IUPAC name is 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(3-methylsulfanylpropyl)imidazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(3-methylsulfanylpropyl)imidazole-4-carboxamide
PubChem CID46081329
Molecular FormulaC22H19F6N3OS
Molecular Weight487.47 g/mol
Exact Mass487.12
IUPAC Name3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(3-methylsulfanylpropyl)imidazole-4-carboxamide
SMILESCSCCCNC(=O)c1cncn1-c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H19F6N3OS/c1-33-8-2-7-30-20(32)19-12-29-13-31(19)18-5-3-14(4-6-18)15-9-16(21(23,24)25)11-17(10-15)22(26,27)28/h3-6,9-13H,2,7-8H2,1H3,(H,30,32)
InChIKeyBIZWNDOHKFBMQA-UHFFFAOYSA-N
XLogP6.06
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.47
LogP ≤ 56.06
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 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(3-methylsulfanylpropyl)imidazole-4-carboxamide?
The IUPAC name of 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(3-methylsulfanylpropyl)imidazole-4-carboxamide (CID 46081329) is 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(3-methylsulfanylpropyl)imidazole-4-carboxamide.
What is the SMILES notation for 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(3-methylsulfanylpropyl)imidazole-4-carboxamide?
The canonical SMILES for 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(3-methylsulfanylpropyl)imidazole-4-carboxamide is CSCCCNC(=O)c1cncn1-c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(3-methylsulfanylpropyl)imidazole-4-carboxamide?
The InChIKey is BIZWNDOHKFBMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6N3OS/c1-33-8-2-7-30-20(32)19-12-29-13-31(19)18-5-3-14(4-6-18)15-9-16(21(23,24)25)11-17(10-15)22(26,27)28/h3-6,9-13H,2,7-8H2,1H3,(H,30,32).
What are the key properties of 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(3-methylsulfanylpropyl)imidazole-4-carboxamide?
3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(3-methylsulfanylpropyl)imidazole-4-carboxamide has a molecular weight of 487.47 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(3-methylsulfanylpropyl)imidazole-4-carboxamide is sourced from PubChem (CID 46081329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).