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

C29H29F4N3O4 — CID 59569157

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

4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-2-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 59569157) has the molecular formula C29H29F4N3O4 and a molecular weight of 559.56 g/mol. Its IUPAC name is 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-2-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-2-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
• PubChem CID: 59569157
• Molecular Formula: C29H29F4N3O4
• Molecular Weight: 559.56 g/mol
• Exact Mass: 559.21
• IUPAC Name: 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-2-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
• SMILES: CC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(-c4ccccn4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1
• InChI: InChI=1S/C29H29F4N3O4/c1-16(2)36(27(37)18-9-7-17(3)8-10-18)24-14-22(30)25(13-20(24)28(38)39)40-26-21(29(31,32)33)12-19(15-35-26)23-6-4-5-11-34-23/h4-6,11-18H,7-10H2,1-3H3,(H,38,39)
• InChIKey: PRVBMSPLYMADHE-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.56
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-2-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 59569157) is 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-2-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

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

The canonical SMILES for 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-2-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is CC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(-c4ccccn4)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-pyridin-2-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?

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

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

4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-2-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 559.56 g/mol, XLogP of 7.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-pyridin-2-yl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 59569157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).