4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-3-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate

C54H56F8IN5O8 — CID 158096146

About 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-3-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate

4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-3-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate (PubChem CID 158096146) has the molecular formula C54H56F8IN5O8 and a molecular weight of 1181.96 g/mol. Its IUPAC name is 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-3-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate.

Molecular Properties

• Compound Name: 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-3-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
• PubChem CID: 158096146
• Molecular Formula: C54H56F8IN5O8
• Molecular Weight: 1181.96 g/mol
• Exact Mass: 1181.30
• IUPAC Name: 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-3-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
• SMILES: CC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(-c4cccnc4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.COC(=O)c1cc(Oc2ncc(I)cc2C(F)(F)F)c(F)cc1N(C(=O)C1CCC(C)CC1)C(C)C
• InChI: InChI=1S/C29H29F4N3O4.C25H27F4IN2O4/c1-16(2)36(27(37)18-8-6-17(3)7-9-18)24-13-23(30)25(12-21(24)28(38)39)40-26-22(29(31,32)33)11-20(15-35-26)19-5-4-10-34-14-19;1-13(2)32(23(33)15-7-5-14(3)6-8-15)20-11-19(26)21(10-17(20)24(34)35-4)36-22-18(25(27,28)29)9-16(30)12-31-22/h4-5,10-18H,6-9H2,1-3H3,(H,38,39);9-15H,5-8H2,1-4H3
• InChIKey: FOROTKHNYABLOF-UHFFFAOYSA-N
• XLogP: 14.35
• TPSA: 161.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1181.96
LogP ≤ 5	14.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-3-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate (CID 158096146) is 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-3-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate.

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

The canonical SMILES for 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-3-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate is CC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(-c4cccnc4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.COC(=O)c1cc(Oc2ncc(I)cc2C(F)(F)F)c(F)cc1N(C(=O)C1CCC(C)CC1)C(C)C.

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

The InChIKey is FOROTKHNYABLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F4N3O4.C25H27F4IN2O4/c1-16(2)36(27(37)18-8-6-17(3)7-9-18)24-13-23(30)25(12-21(24)28(38)39)40-26-22(29(31,32)33)11-20(15-35-26)19-5-4-10-34-14-19;1-13(2)32(23(33)15-7-5-14(3)6-8-15)20-11-19(26)21(10-17(20)24(34)35-4)36-22-18(25(27,28)29)9-16(30)12-31-22/h4-5,10-18H,6-9H2,1-3H3,(H,38,39);9-15H,5-8H2,1-4H3.

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

4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-3-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate has a molecular weight of 1181.96 g/mol, XLogP of 14.35, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-3-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate is sourced from PubChem (CID 158096146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).