1-[[4-[5-[1-(12,12-dimethyltridecoxymethyl)-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid

C36H48F3N3O4 — CID 151185691

About 1-[[4-[5-[1-(12,12-dimethyltridecoxymethyl)-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid

1-[[4-[5-[1-(12,12-dimethyltridecoxymethyl)-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid (PubChem CID 151185691) has the molecular formula C36H48F3N3O4 and a molecular weight of 643.79 g/mol. Its IUPAC name is 1-[[4-[5-[1-(12,12-dimethyltridecoxymethyl)-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[5-[1-(12,12-dimethyltridecoxymethyl)-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid
• PubChem CID: 151185691
• Molecular Formula: C36H48F3N3O4
• Molecular Weight: 643.79 g/mol
• Exact Mass: 643.36
• IUPAC Name: 1-[[4-[5-[1-(12,12-dimethyltridecoxymethyl)-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid
• SMILES: CC(C)(C)CCCCCCCCCCCOCn1cc(C(F)(F)F)nc1-c1ccc(-c2ccc(OCC3(C(=O)O)CC3)cc2)nc1
• InChI: InChI=1S/C36H48F3N3O4/c1-34(2,3)19-11-9-7-5-4-6-8-10-12-22-45-26-42-24-31(36(37,38)39)41-32(42)28-15-18-30(40-23-28)27-13-16-29(17-14-27)46-25-35(20-21-35)33(43)44/h13-18,23-24H,4-12,19-22,25-26H2,1-3H3,(H,43,44)
• InChIKey: NFGDJEIUDPYUCF-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 86.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.79
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[1-(12,12-dimethyltridecoxymethyl)-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[4-[5-[1-(12,12-dimethyltridecoxymethyl)-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid (CID 151185691) is 1-[[4-[5-[1-(12,12-dimethyltridecoxymethyl)-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[4-[5-[1-(12,12-dimethyltridecoxymethyl)-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[4-[5-[1-(12,12-dimethyltridecoxymethyl)-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid is CC(C)(C)CCCCCCCCCCCOCn1cc(C(F)(F)F)nc1-c1ccc(-c2ccc(OCC3(C(=O)O)CC3)cc2)nc1.

What is the InChIKey of 1-[[4-[5-[1-(12,12-dimethyltridecoxymethyl)-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid?

The InChIKey is NFGDJEIUDPYUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48F3N3O4/c1-34(2,3)19-11-9-7-5-4-6-8-10-12-22-45-26-42-24-31(36(37,38)39)41-32(42)28-15-18-30(40-23-28)27-13-16-29(17-14-27)46-25-35(20-21-35)33(43)44/h13-18,23-24H,4-12,19-22,25-26H2,1-3H3,(H,43,44).

What are the key properties of 1-[[4-[5-[1-(12,12-dimethyltridecoxymethyl)-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid?

1-[[4-[5-[1-(12,12-dimethyltridecoxymethyl)-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 643.79 g/mol, XLogP of 9.80, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[5-[1-(12,12-dimethyltridecoxymethyl)-4-(trifluoromethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 151185691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).