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

C24H28ClF2N3O4 — CID 134475657

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

4-[[[2-chloro-3-[(3,4-difluorophenyl)methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)-1,2-dihydroimidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 134475657) has the molecular formula C24H28ClF2N3O4 and a molecular weight of 495.95 g/mol. Its IUPAC name is 4-[[[2-chloro-3-[(3,4-difluorophenyl)methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)-1,2-dihydroimidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[2-chloro-3-[(3,4-difluorophenyl)methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)-1,2-dihydroimidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 134475657
• Molecular Formula: C24H28ClF2N3O4
• Molecular Weight: 495.95 g/mol
• Exact Mass: 495.17
• IUPAC Name: 4-[[[2-chloro-3-[(3,4-difluorophenyl)methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)-1,2-dihydroimidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
• SMILES: CC(C)(O)C#CC1=C(C(=O)NCC2CCC(C(=O)O)CC2)N(Cc2ccc(F)c(F)c2)C(Cl)N1
• InChI: InChI=1S/C24H28ClF2N3O4/c1-24(2,34)10-9-19-20(21(31)28-12-14-3-6-16(7-4-14)22(32)33)30(23(25)29-19)13-15-5-8-17(26)18(27)11-15/h5,8,11,14,16,23,29,34H,3-4,6-7,12-13H2,1-2H3,(H,28,31)(H,32,33)
• InChIKey: OXWJCPOHMBGLOA-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 101.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.95
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	4
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-[(3,4-difluorophenyl)methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)-1,2-dihydroimidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[[2-chloro-3-[(3,4-difluorophenyl)methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)-1,2-dihydroimidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 134475657) is 4-[[[2-chloro-3-[(3,4-difluorophenyl)methyl]-5-(3-hydroxy-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-[(3,4-difluorophenyl)methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)-1,2-dihydroimidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[[2-chloro-3-[(3,4-difluorophenyl)methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)-1,2-dihydroimidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is CC(C)(O)C#CC1=C(C(=O)NCC2CCC(C(=O)O)CC2)N(Cc2ccc(F)c(F)c2)C(Cl)N1.

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

The InChIKey is OXWJCPOHMBGLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF2N3O4/c1-24(2,34)10-9-19-20(21(31)28-12-14-3-6-16(7-4-14)22(32)33)30(23(25)29-19)13-15-5-8-17(26)18(27)11-15/h5,8,11,14,16,23,29,34H,3-4,6-7,12-13H2,1-2H3,(H,28,31)(H,32,33).

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

4-[[[2-chloro-3-[(3,4-difluorophenyl)methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)-1,2-dihydroimidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 495.95 g/mol, XLogP of 2.89, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-chloro-3-[(3,4-difluorophenyl)methyl]-5-(3-hydroxy-3-methylbut-1-ynyl)-1,2-dihydroimidazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 134475657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).