2-[1-cyclobutyl-2-(4-methylcyclohexyl)-2-oxoethyl]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

C29H30F4N4O4 — CID 59569185

About 2-[1-cyclobutyl-2-(4-methylcyclohexyl)-2-oxoethyl]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

2-[1-cyclobutyl-2-(4-methylcyclohexyl)-2-oxoethyl]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 59569185) has the molecular formula C29H30F4N4O4 and a molecular weight of 574.58 g/mol. Its IUPAC name is 2-[1-cyclobutyl-2-(4-methylcyclohexyl)-2-oxoethyl]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 2-[1-cyclobutyl-2-(4-methylcyclohexyl)-2-oxoethyl]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
• PubChem CID: 59569185
• Molecular Formula: C29H30F4N4O4
• Molecular Weight: 574.58 g/mol
• Exact Mass: 574.22
• IUPAC Name: 2-[1-cyclobutyl-2-(4-methylcyclohexyl)-2-oxoethyl]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
• SMILES: CC1CCC(C(=O)C(c2cc(F)c(Oc3ncc(Cn4nccn4)cc3C(F)(F)F)cc2C(=O)O)C2CCC2)CC1
• InChI: InChI=1S/C29H30F4N4O4/c1-16-5-7-19(8-6-16)26(38)25(18-3-2-4-18)20-12-23(30)24(13-21(20)28(39)40)41-27-22(29(31,32)33)11-17(14-34-27)15-37-35-9-10-36-37/h9-14,16,18-19,25H,2-8,15H2,1H3,(H,39,40)
• InChIKey: JQIOQKRTGITAGK-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 107.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.58
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-cyclobutyl-2-(4-methylcyclohexyl)-2-oxoethyl]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?

The IUPAC name of 2-[1-cyclobutyl-2-(4-methylcyclohexyl)-2-oxoethyl]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 59569185) is 2-[1-cyclobutyl-2-(4-methylcyclohexyl)-2-oxoethyl]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

What is the SMILES notation for 2-[1-cyclobutyl-2-(4-methylcyclohexyl)-2-oxoethyl]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?

The canonical SMILES for 2-[1-cyclobutyl-2-(4-methylcyclohexyl)-2-oxoethyl]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is CC1CCC(C(=O)C(c2cc(F)c(Oc3ncc(Cn4nccn4)cc3C(F)(F)F)cc2C(=O)O)C2CCC2)CC1.

What is the InChIKey of 2-[1-cyclobutyl-2-(4-methylcyclohexyl)-2-oxoethyl]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?

The InChIKey is JQIOQKRTGITAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4N4O4/c1-16-5-7-19(8-6-16)26(38)25(18-3-2-4-18)20-12-23(30)24(13-21(20)28(39)40)41-27-22(29(31,32)33)11-17(14-34-27)15-37-35-9-10-36-37/h9-14,16,18-19,25H,2-8,15H2,1H3,(H,39,40).

What are the key properties of 2-[1-cyclobutyl-2-(4-methylcyclohexyl)-2-oxoethyl]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?

2-[1-cyclobutyl-2-(4-methylcyclohexyl)-2-oxoethyl]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 574.58 g/mol, XLogP of 6.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-cyclobutyl-2-(4-methylcyclohexyl)-2-oxoethyl]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 59569185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).