4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-methylimidazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

C29H32F4N4O4 — CID 25187839

About 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-methylimidazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-methylimidazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 25187839) has the molecular formula C29H32F4N4O4 and a molecular weight of 576.59 g/mol. Its IUPAC name is 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-methylimidazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-methylimidazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
• PubChem CID: 25187839
• Molecular Formula: C29H32F4N4O4
• Molecular Weight: 576.59 g/mol
• Exact Mass: 576.24
• IUPAC Name: 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-methylimidazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
• SMILES: CC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(Cc4nccn4C)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1
• InChI: InChI=1S/C29H32F4N4O4/c1-16(2)37(27(38)19-7-5-17(3)6-8-19)23-14-22(30)24(13-20(23)28(39)40)41-26-21(29(31,32)33)11-18(15-35-26)12-25-34-9-10-36(25)4/h9-11,13-17,19H,5-8,12H2,1-4H3,(H,39,40)
• InChIKey: SYRMIDCLXJHXPX-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.59
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-methylimidazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?

The IUPAC name of 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-methylimidazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 25187839) is 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-methylimidazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

What is the SMILES notation for 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-methylimidazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?

The canonical SMILES for 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-methylimidazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is CC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(Cc4nccn4C)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.

What is the InChIKey of 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-methylimidazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?

The InChIKey is SYRMIDCLXJHXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N4O4/c1-16(2)37(27(38)19-7-5-17(3)6-8-19)23-14-22(30)24(13-20(23)28(39)40)41-26-21(29(31,32)33)11-18(15-35-26)12-25-34-9-10-36(25)4/h9-11,13-17,19H,5-8,12H2,1-4H3,(H,39,40).

What are the key properties of 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-methylimidazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?

4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-methylimidazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 576.59 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(1-methylimidazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 25187839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).