6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexylcarbamic acid

C23H25F2N3O2 — CID 18537526

IUPAC6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexylcarbamic acid
SMILESCc1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CCCCCCNC(=O)O
InChIInChI=1S/C23H25F2N3O2/c1-16-27-21(17-6-10-19(24)11-7-17)22(18-8-12-20(25)13-9-18)28(16)15-5-3-2-4-14-26-23(29)30/h6-13,26H,2-5,14-15H2,1H3,(H,29,30)
InChIKeyINVRLIQNYCOEFF-UHFFFAOYSA-N
MW413.47 g/mol
LogP5.63
Rot. Bonds9

About 6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexylcarbamic acid

6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexylcarbamic acid (PubChem CID 18537526) has the molecular formula C23H25F2N3O2 and a molecular weight of 413.47 g/mol. Its IUPAC name is 6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexylcarbamic acid.

Molecular Properties

Compound Name6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexylcarbamic acid
PubChem CID18537526
Molecular FormulaC23H25F2N3O2
Molecular Weight413.47 g/mol
Exact Mass413.19
IUPAC Name6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexylcarbamic acid
SMILESCc1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CCCCCCNC(=O)O
InChIInChI=1S/C23H25F2N3O2/c1-16-27-21(17-6-10-19(24)11-7-17)22(18-8-12-20(25)13-9-18)28(16)15-5-3-2-4-14-26-23(29)30/h6-13,26H,2-5,14-15H2,1H3,(H,29,30)
InChIKeyINVRLIQNYCOEFF-UHFFFAOYSA-N
XLogP5.63
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexylcarbamic acid?
The IUPAC name of 6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexylcarbamic acid (CID 18537526) is 6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexylcarbamic acid.
What is the SMILES notation for 6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexylcarbamic acid?
The canonical SMILES for 6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexylcarbamic acid is Cc1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CCCCCCNC(=O)O.
What is the InChIKey of 6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexylcarbamic acid?
The InChIKey is INVRLIQNYCOEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O2/c1-16-27-21(17-6-10-19(24)11-7-17)22(18-8-12-20(25)13-9-18)28(16)15-5-3-2-4-14-26-23(29)30/h6-13,26H,2-5,14-15H2,1H3,(H,29,30).
What are the key properties of 6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexylcarbamic acid?
6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexylcarbamic acid has a molecular weight of 413.47 g/mol, XLogP of 5.63, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexylcarbamic acid is sourced from PubChem (CID 18537526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).