4-[3-[2-chloro-5-(3-fluoro-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid

C26H30ClFN2O3 — CID 160899878

About 4-[3-[2-chloro-5-(3-fluoro-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid

4-[3-[2-chloro-5-(3-fluoro-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid (PubChem CID 160899878) has the molecular formula C26H30ClFN2O3 and a molecular weight of 472.99 g/mol. Its IUPAC name is 4-[3-[2-chloro-5-(3-fluoro-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[2-chloro-5-(3-fluoro-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid
• PubChem CID: 160899878
• Molecular Formula: C26H30ClFN2O3
• Molecular Weight: 472.99 g/mol
• Exact Mass: 472.19
• IUPAC Name: 4-[3-[2-chloro-5-(3-fluoro-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid
• SMILES: Cc1ccc(Cn2c(Cl)nc(C#CC(C)(C)F)c2C(=O)CCC2CCC(C(=O)O)CC2)cc1
• InChI: InChI=1S/C26H30ClFN2O3/c1-17-4-6-19(7-5-17)16-30-23(21(29-25(30)27)14-15-26(2,3)28)22(31)13-10-18-8-11-20(12-9-18)24(32)33/h4-7,18,20H,8-13,16H2,1-3H3,(H,32,33)
• InChIKey: SPJBBRSMZOEGKQ-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 72.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.99
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-chloro-5-(3-fluoro-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[3-[2-chloro-5-(3-fluoro-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid (CID 160899878) is 4-[3-[2-chloro-5-(3-fluoro-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[3-[2-chloro-5-(3-fluoro-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[3-[2-chloro-5-(3-fluoro-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid is Cc1ccc(Cn2c(Cl)nc(C#CC(C)(C)F)c2C(=O)CCC2CCC(C(=O)O)CC2)cc1.

What is the InChIKey of 4-[3-[2-chloro-5-(3-fluoro-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid?

The InChIKey is SPJBBRSMZOEGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN2O3/c1-17-4-6-19(7-5-17)16-30-23(21(29-25(30)27)14-15-26(2,3)28)22(31)13-10-18-8-11-20(12-9-18)24(32)33/h4-7,18,20H,8-13,16H2,1-3H3,(H,32,33).

What are the key properties of 4-[3-[2-chloro-5-(3-fluoro-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid?

4-[3-[2-chloro-5-(3-fluoro-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid has a molecular weight of 472.99 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-chloro-5-(3-fluoro-3-methylbut-1-ynyl)-3-[(4-methylphenyl)methyl]imidazol-4-yl]-3-oxopropyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 160899878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).