4-[[[2-chloro-3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)-1,2-dihydroimidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

C25H31ClFN3O4 — CID 134475498

About 4-[[[2-chloro-3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)-1,2-dihydroimidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[2-chloro-3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)-1,2-dihydroimidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 134475498) has the molecular formula C25H31ClFN3O4 and a molecular weight of 491.99 g/mol. Its IUPAC name is 4-[[[2-chloro-3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)-1,2-dihydroimidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[2-chloro-3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)-1,2-dihydroimidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 134475498
• Molecular Formula: C25H31ClFN3O4
• Molecular Weight: 491.99 g/mol
• Exact Mass: 491.20
• IUPAC Name: 4-[[[2-chloro-3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)-1,2-dihydroimidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
• SMILES: COC(C)(C)C#CC1=C(C(=O)NCC2CCC(C(=O)O)CC2)N(Cc2ccc(F)cc2)C(Cl)N1
• InChI: InChI=1S/C25H31ClFN3O4/c1-25(2,34-3)13-12-20-21(22(31)28-14-16-4-8-18(9-5-16)23(32)33)30(24(26)29-20)15-17-6-10-19(27)11-7-17/h6-7,10-11,16,18,24,29H,4-5,8-9,14-15H2,1-3H3,(H,28,31)(H,32,33)
• InChIKey: FAPHWCNBBXSROW-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.99
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-chloro-3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)-1,2-dihydroimidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[[2-chloro-3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)-1,2-dihydroimidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 134475498) is 4-[[[2-chloro-3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)-1,2-dihydroimidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[[2-chloro-3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)-1,2-dihydroimidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[[2-chloro-3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)-1,2-dihydroimidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is COC(C)(C)C#CC1=C(C(=O)NCC2CCC(C(=O)O)CC2)N(Cc2ccc(F)cc2)C(Cl)N1.

What is the InChIKey of 4-[[[2-chloro-3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)-1,2-dihydroimidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

The InChIKey is FAPHWCNBBXSROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFN3O4/c1-25(2,34-3)13-12-20-21(22(31)28-14-16-4-8-18(9-5-16)23(32)33)30(24(26)29-20)15-17-6-10-19(27)11-7-17/h6-7,10-11,16,18,24,29H,4-5,8-9,14-15H2,1-3H3,(H,28,31)(H,32,33).

What are the key properties of 4-[[[2-chloro-3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)-1,2-dihydroimidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

4-[[[2-chloro-3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)-1,2-dihydroimidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 491.99 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-chloro-3-[(4-fluorophenyl)methyl]-5-(3-methoxy-3-methylbut-1-ynyl)-1,2-dihydroimidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 134475498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).