2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)pyridine;methyl 2-amino-5-methylbenzoate;methyl 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(1,3-dimethoxypropan-2-ylamino)benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-hydroxybenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-methylbenzoate;chloride

C136H155Br2Cl2F22N14O28- — CID 157476054

About 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)pyridine;methyl 2-amino-5-methylbenzoate;methyl 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(1,3-dimethoxypropan-2-ylamino)benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-hydroxybenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-methylbenzoate;chloride

2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)pyridine;methyl 2-amino-5-methylbenzoate;methyl 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(1,3-dimethoxypropan-2-ylamino)benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-hydroxybenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-methylbenzoate;chloride (PubChem CID 157476054) has the molecular formula C136H155Br2Cl2F22N14O28- and a molecular weight of 3082.48 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)pyridine;methyl 2-amino-5-methylbenzoate;methyl 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(1,3-dimethoxypropan-2-ylamino)benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-hydroxybenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-methylbenzoate;chloride.

Molecular Properties

• Compound Name: 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)pyridine;methyl 2-amino-5-methylbenzoate;methyl 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(1,3-dimethoxypropan-2-ylamino)benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-hydroxybenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-methylbenzoate;chloride
• PubChem CID: 157476054
• Molecular Formula: C136H155Br2Cl2F22N14O28-
• Molecular Weight: 3082.48 g/mol
• Exact Mass: 3077.85
• IUPAC Name: 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)pyridine;methyl 2-amino-5-methylbenzoate;methyl 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(1,3-dimethoxypropan-2-ylamino)benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-hydroxybenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-methylbenzoate;chloride
• SMILES: COC(=O)c1cc(C)ccc1N.COCC(COC)N(C(=O)c1ccc(Br)cc1F)c1ccc(Oc2ncc(CN3CCCC(F)(F)C3)cc2C(F)(F)F)cc1C(=O)O.COCC(COC)N(C(=O)c1ccc(Br)cc1F)c1ccc(Oc2ncc(CN3CCCC(F)(F)C3)cc2C(F)(F)F)cc1C(=O)OC.COCC(COC)Nc1ccc(C)cc1C(=O)OC.COCC(COC)Nc1ccc(O)cc1C(=O)OC.COCC(COC)Nc1ccc(Oc2ncc(CN3CCCC(F)(F)C3)cc2C(F)(F)F)cc1C(=O)OC.FC1(F)CCCN(Cc2cnc(Cl)c(C(F)(F)F)c2)C1.[Cl-]
• InChI: InChI=1S/C32H32BrF6N3O6.C31H30BrF6N3O6.C25H30F5N3O5.C14H21NO4.C13H19NO5.C12H12ClF5N2.C9H11NO2.ClH/c1-45-16-21(17-46-2)42(29(43)23-7-5-20(33)12-26(23)34)27-8-6-22(13-24(27)30(44)47-3)48-28-25(32(37,38)39)11-19(14-40-28)15-41-10-4-9-31(35,36)18-41;1-45-15-20(16-46-2)41(28(42)22-6-4-19(32)11-25(22)33)26-7-5-21(12-23(26)29(43)44)47-27-24(31(36,37)38)10-18(13-39-27)14-40-9-3-8-30(34,35)17-40;1-35-13-17(14-36-2)32-21-6-5-18(10-19(21)23(34)37-3)38-22-20(25(28,29)30)9-16(11-31-22)12-33-8-4-7-24(26,27)15-33;1-10-5-6-13(12(7-10)14(16)19-4)15-11(8-17-2)9-18-3;1-17-7-9(8-18-2)14-12-5-4-10(15)6-11(12)13(16)19-3;13-10-9(12(16,17)18)4-8(5-19-10)6-20-3-1-2-11(14,15)7-20;1-6-3-4-8(10)7(5-6)9(11)12-2;/h5-8,11-14,21H,4,9-10,15-18H2,1-3H3;4-7,10-13,20H,3,8-9,14-17H2,1-2H3,(H,43,44);5-6,9-11,17,32H,4,7-8,12-15H2,1-3H3;5-7,11,15H,8-9H2,1-4H3;4-6,9,14-15H,7-8H2,1-3H3;4-5H,1-3,6-7H2;3-5H,10H2,1-2H3;1H/p-1
• InChIKey: RPRFAPLOKQDFAG-UHFFFAOYSA-M
• XLogP: 24.60
• TPSA: 476.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 39
• Rotatable Bonds: 52
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3082.48
LogP ≤ 5	24.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)pyridine;methyl 2-amino-5-methylbenzoate;methyl 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(1,3-dimethoxypropan-2-ylamino)benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-hydroxybenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-methylbenzoate;chloride?

The IUPAC name of 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)pyridine;methyl 2-amino-5-methylbenzoate;methyl 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(1,3-dimethoxypropan-2-ylamino)benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-hydroxybenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-methylbenzoate;chloride (CID 157476054) is 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)pyridine;methyl 2-amino-5-methylbenzoate;methyl 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(1,3-dimethoxypropan-2-ylamino)benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-hydroxybenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-methylbenzoate;chloride.

What is the SMILES notation for 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)pyridine;methyl 2-amino-5-methylbenzoate;methyl 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(1,3-dimethoxypropan-2-ylamino)benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-hydroxybenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-methylbenzoate;chloride?

The canonical SMILES for 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)pyridine;methyl 2-amino-5-methylbenzoate;methyl 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(1,3-dimethoxypropan-2-ylamino)benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-hydroxybenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-methylbenzoate;chloride is COC(=O)c1cc(C)ccc1N.COCC(COC)N(C(=O)c1ccc(Br)cc1F)c1ccc(Oc2ncc(CN3CCCC(F)(F)C3)cc2C(F)(F)F)cc1C(=O)O.COCC(COC)N(C(=O)c1ccc(Br)cc1F)c1ccc(Oc2ncc(CN3CCCC(F)(F)C3)cc2C(F)(F)F)cc1C(=O)OC.COCC(COC)Nc1ccc(C)cc1C(=O)OC.COCC(COC)Nc1ccc(O)cc1C(=O)OC.COCC(COC)Nc1ccc(Oc2ncc(CN3CCCC(F)(F)C3)cc2C(F)(F)F)cc1C(=O)OC.FC1(F)CCCN(Cc2cnc(Cl)c(C(F)(F)F)c2)C1.[Cl-].

What is the InChIKey of 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)pyridine;methyl 2-amino-5-methylbenzoate;methyl 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(1,3-dimethoxypropan-2-ylamino)benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-hydroxybenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-methylbenzoate;chloride?

The InChIKey is RPRFAPLOKQDFAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H32BrF6N3O6.C31H30BrF6N3O6.C25H30F5N3O5.C14H21NO4.C13H19NO5.C12H12ClF5N2.C9H11NO2.ClH/c1-45-16-21(17-46-2)42(29(43)23-7-5-20(33)12-26(23)34)27-8-6-22(13-24(27)30(44)47-3)48-28-25(32(37,38)39)11-19(14-40-28)15-41-10-4-9-31(35,36)18-41;1-45-15-20(16-46-2)41(28(42)22-6-4-19(32)11-25(22)33)26-7-5-21(12-23(26)29(43)44)47-27-24(31(36,37)38)10-18(13-39-27)14-40-9-3-8-30(34,35)17-40;1-35-13-17(14-36-2)32-21-6-5-18(10-19(21)23(34)37-3)38-22-20(25(28,29)30)9-16(11-31-22)12-33-8-4-7-24(26,27)15-33;1-10-5-6-13(12(7-10)14(16)19-4)15-11(8-17-2)9-18-3;1-17-7-9(8-18-2)14-12-5-4-10(15)6-11(12)13(16)19-3;13-10-9(12(16,17)18)4-8(5-19-10)6-20-3-1-2-11(14,15)7-20;1-6-3-4-8(10)7(5-6)9(11)12-2;/h5-8,11-14,21H,4,9-10,15-18H2,1-3H3;4-7,10-13,20H,3,8-9,14-17H2,1-2H3,(H,43,44);5-6,9-11,17,32H,4,7-8,12-15H2,1-3H3;5-7,11,15H,8-9H2,1-4H3;4-6,9,14-15H,7-8H2,1-3H3;4-5H,1-3,6-7H2;3-5H,10H2,1-2H3;1H/p-1.

What are the key properties of 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)pyridine;methyl 2-amino-5-methylbenzoate;methyl 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(1,3-dimethoxypropan-2-ylamino)benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-hydroxybenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-methylbenzoate;chloride?

2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)pyridine;methyl 2-amino-5-methylbenzoate;methyl 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(1,3-dimethoxypropan-2-ylamino)benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-hydroxybenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-methylbenzoate;chloride has a molecular weight of 3082.48 g/mol, XLogP of 24.60, 52 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-chloro-5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)pyridine;methyl 2-amino-5-methylbenzoate;methyl 2-[(4-bromo-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-(1,3-dimethoxypropan-2-ylamino)benzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-hydroxybenzoate;methyl 2-(1,3-dimethoxypropan-2-ylamino)-5-methylbenzoate;chloride is sourced from PubChem (CID 157476054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).