methyl 3-[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclobutyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate;1-(trifluoromethyl)cyclobutane-1-carboxylic acid

C49H54F6N6O8 — CID 169428061

About methyl 3-[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclobutyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate;1-(trifluoromethyl)cyclobutane-1-carboxylic acid

methyl 3-[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclobutyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate;1-(trifluoromethyl)cyclobutane-1-carboxylic acid (PubChem CID 169428061) has the molecular formula C49H54F6N6O8 and a molecular weight of 968.99 g/mol. Its IUPAC name is methyl 3-[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclobutyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate;1-(trifluoromethyl)cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: methyl 3-[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclobutyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate;1-(trifluoromethyl)cyclobutane-1-carboxylic acid
• PubChem CID: 169428061
• Molecular Formula: C49H54F6N6O8
• Molecular Weight: 968.99 g/mol
• Exact Mass: 968.39
• IUPAC Name: methyl 3-[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclobutyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate;1-(trifluoromethyl)cyclobutane-1-carboxylic acid
• SMILES: COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3ncc(C4(C(F)(F)F)CCC4)[nH]3)cn2)cc1.O=C(O)C1(C(F)(F)F)CCC1.[H]/N=C(\N)c1ccc(-c2ccc(OCC(C)(C)C(=O)OC)cc2)nc1
• InChI: InChI=1S/C25H26F3N3O3.C18H21N3O3.C6H7F3O2/c1-23(2,22(32)33-3)15-34-18-8-5-16(6-9-18)19-10-7-17(13-29-19)21-30-14-20(31-21)24(11-4-12-24)25(26,27)28;1-18(2,17(22)23-3)11-24-14-7-4-12(5-8-14)15-9-6-13(10-21-15)16(19)20;7-6(8,9)5(4(10)11)2-1-3-5/h5-10,13-14H,4,11-12,15H2,1-3H3,(H,30,31);4-10H,11H2,1-3H3,(H3,19,20);1-3H2,(H,10,11)
• InChIKey: OFMKFZLUCWLEPH-UHFFFAOYSA-N
• XLogP: 10.11
• TPSA: 212.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.99
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclobutyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate;1-(trifluoromethyl)cyclobutane-1-carboxylic acid?

The IUPAC name of methyl 3-[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclobutyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate;1-(trifluoromethyl)cyclobutane-1-carboxylic acid (CID 169428061) is methyl 3-[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclobutyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate;1-(trifluoromethyl)cyclobutane-1-carboxylic acid.

What is the SMILES notation for methyl 3-[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclobutyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate;1-(trifluoromethyl)cyclobutane-1-carboxylic acid?

The canonical SMILES for methyl 3-[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclobutyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate;1-(trifluoromethyl)cyclobutane-1-carboxylic acid is COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3ncc(C4(C(F)(F)F)CCC4)[nH]3)cn2)cc1.O=C(O)C1(C(F)(F)F)CCC1.[H]/N=C(\N)c1ccc(-c2ccc(OCC(C)(C)C(=O)OC)cc2)nc1.

What is the InChIKey of methyl 3-[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclobutyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate;1-(trifluoromethyl)cyclobutane-1-carboxylic acid?

The InChIKey is OFMKFZLUCWLEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O3.C18H21N3O3.C6H7F3O2/c1-23(2,22(32)33-3)15-34-18-8-5-16(6-9-18)19-10-7-17(13-29-19)21-30-14-20(31-21)24(11-4-12-24)25(26,27)28;1-18(2,17(22)23-3)11-24-14-7-4-12(5-8-14)15-9-6-13(10-21-15)16(19)20;7-6(8,9)5(4(10)11)2-1-3-5/h5-10,13-14H,4,11-12,15H2,1-3H3,(H,30,31);4-10H,11H2,1-3H3,(H3,19,20);1-3H2,(H,10,11).

What are the key properties of methyl 3-[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclobutyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate;1-(trifluoromethyl)cyclobutane-1-carboxylic acid?

methyl 3-[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclobutyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate;1-(trifluoromethyl)cyclobutane-1-carboxylic acid has a molecular weight of 968.99 g/mol, XLogP of 10.11, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-(5-carbamimidoyl-2-pyridinyl)phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclobutyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate;1-(trifluoromethyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 169428061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).