2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;2-[6-[4-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-2-fluoro-5-methoxycarbonylphenoxy]-5-(trifluoromethyl)-3-pyridinyl]acetic acid;methyl 5-[[5-(3-bromo-2-oxopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

C118H138BrF16IN10O27S — CID 158248212

About 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;2-[6-[4-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-2-fluoro-5-methoxycarbonylphenoxy]-5-(trifluoromethyl)-3-pyridinyl]acetic acid;methyl 5-[[5-(3-bromo-2-oxopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;2-[6-[4-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-2-fluoro-5-methoxycarbonylphenoxy]-5-(trifluoromethyl)-3-pyridinyl]acetic acid;methyl 5-[[5-(3-bromo-2-oxopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (PubChem CID 158248212) has the molecular formula C118H138BrF16IN10O27S and a molecular weight of 2671.29 g/mol. Its IUPAC name is 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;2-[6-[4-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-2-fluoro-5-methoxycarbonylphenoxy]-5-(trifluoromethyl)-3-pyridinyl]acetic acid;methyl 5-[[5-(3-bromo-2-oxopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.

Molecular Properties

• Compound Name: 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;2-[6-[4-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-2-fluoro-5-methoxycarbonylphenoxy]-5-(trifluoromethyl)-3-pyridinyl]acetic acid;methyl 5-[[5-(3-bromo-2-oxopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
• PubChem CID: 158248212
• Molecular Formula: C118H138BrF16IN10O27S
• Molecular Weight: 2671.29 g/mol
• Exact Mass: 2668.74
• IUPAC Name: 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;2-[6-[4-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-2-fluoro-5-methoxycarbonylphenoxy]-5-(trifluoromethyl)-3-pyridinyl]acetic acid;methyl 5-[[5-(3-bromo-2-oxopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
• SMILES: COCC(COC)N(C(=O)C1CCC(C)CC1)c1cc(F)c(Oc2ncc(CC(=O)CBr)cc2C(F)(F)F)cc1C(=O)OC.COCC(COC)N(C(=O)C1CCC(C)CC1)c1cc(F)c(Oc2ncc(CC(=O)O)cc2C(F)(F)F)cc1C(=O)OC.COCC(COC)N(C(=O)C1CCC(C)CC1)c1cc(F)c(Oc2ncc(Cc3csc(N(C)C)n3)cc2C(F)(F)F)cc1C(=O)O.COCC(COC)N(C(=O)C1CCC(C)CC1)c1cc(F)c(Oc2ncc(I)cc2C(F)(F)F)cc1C(=O)OC
• InChI: InChI=1S/C32H38F4N4O6S.C30H35BrF4N2O7.C29H34F4N2O8.C27H31F4IN2O6/c1-18-6-8-20(9-7-18)29(41)40(22(15-44-4)16-45-5)26-13-25(33)27(12-23(26)30(42)43)46-28-24(32(34,35)36)11-19(14-37-28)10-21-17-47-31(38-21)39(2)3;1-17-5-7-19(8-6-17)28(39)37(20(15-41-2)16-42-3)25-12-24(32)26(11-22(25)29(40)43-4)44-27-23(30(33,34)35)10-18(14-36-27)9-21(38)13-31;1-16-5-7-18(8-6-16)27(38)35(19(14-40-2)15-41-3)23-12-22(30)24(11-20(23)28(39)42-4)43-26-21(29(31,32)33)9-17(13-34-26)10-25(36)37;1-15-5-7-16(8-6-15)25(35)34(18(13-37-2)14-38-3)22-11-21(28)23(10-19(22)26(36)39-4)40-24-20(27(29,30)31)9-17(32)12-33-24/h11-14,17-18,20,22H,6-10,15-16H2,1-5H3,(H,42,43);10-12,14,17,19-20H,5-9,13,15-16H2,1-4H3;9,11-13,16,18-19H,5-8,10,14-15H2,1-4H3,(H,36,37);9-12,15-16,18H,5-8,13-14H2,1-4H3
• InChIKey: GGJSWZZBHXTESI-UHFFFAOYSA-N
• XLogP: 24.32
• TPSA: 430.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 48
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2671.29
LogP ≤ 5	24.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;2-[6-[4-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-2-fluoro-5-methoxycarbonylphenoxy]-5-(trifluoromethyl)-3-pyridinyl]acetic acid;methyl 5-[[5-(3-bromo-2-oxopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?

The IUPAC name of 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;2-[6-[4-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-2-fluoro-5-methoxycarbonylphenoxy]-5-(trifluoromethyl)-3-pyridinyl]acetic acid;methyl 5-[[5-(3-bromo-2-oxopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (CID 158248212) is 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;2-[6-[4-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-2-fluoro-5-methoxycarbonylphenoxy]-5-(trifluoromethyl)-3-pyridinyl]acetic acid;methyl 5-[[5-(3-bromo-2-oxopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.

What is the SMILES notation for 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;2-[6-[4-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-2-fluoro-5-methoxycarbonylphenoxy]-5-(trifluoromethyl)-3-pyridinyl]acetic acid;methyl 5-[[5-(3-bromo-2-oxopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?

The canonical SMILES for 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;2-[6-[4-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-2-fluoro-5-methoxycarbonylphenoxy]-5-(trifluoromethyl)-3-pyridinyl]acetic acid;methyl 5-[[5-(3-bromo-2-oxopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is COCC(COC)N(C(=O)C1CCC(C)CC1)c1cc(F)c(Oc2ncc(CC(=O)CBr)cc2C(F)(F)F)cc1C(=O)OC.COCC(COC)N(C(=O)C1CCC(C)CC1)c1cc(F)c(Oc2ncc(CC(=O)O)cc2C(F)(F)F)cc1C(=O)OC.COCC(COC)N(C(=O)C1CCC(C)CC1)c1cc(F)c(Oc2ncc(Cc3csc(N(C)C)n3)cc2C(F)(F)F)cc1C(=O)O.COCC(COC)N(C(=O)C1CCC(C)CC1)c1cc(F)c(Oc2ncc(I)cc2C(F)(F)F)cc1C(=O)OC.

What is the InChIKey of 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;2-[6-[4-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-2-fluoro-5-methoxycarbonylphenoxy]-5-(trifluoromethyl)-3-pyridinyl]acetic acid;methyl 5-[[5-(3-bromo-2-oxopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?

The InChIKey is GGJSWZZBHXTESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F4N4O6S.C30H35BrF4N2O7.C29H34F4N2O8.C27H31F4IN2O6/c1-18-6-8-20(9-7-18)29(41)40(22(15-44-4)16-45-5)26-13-25(33)27(12-23(26)30(42)43)46-28-24(32(34,35)36)11-19(14-37-28)10-21-17-47-31(38-21)39(2)3;1-17-5-7-19(8-6-17)28(39)37(20(15-41-2)16-42-3)25-12-24(32)26(11-22(25)29(40)43-4)44-27-23(30(33,34)35)10-18(14-36-27)9-21(38)13-31;1-16-5-7-18(8-6-16)27(38)35(19(14-40-2)15-41-3)23-12-22(30)24(11-20(23)28(39)42-4)43-26-21(29(31,32)33)9-17(13-34-26)10-25(36)37;1-15-5-7-16(8-6-15)25(35)34(18(13-37-2)14-38-3)22-11-21(28)23(10-19(22)26(36)39-4)40-24-20(27(29,30)31)9-17(32)12-33-24/h11-14,17-18,20,22H,6-10,15-16H2,1-5H3,(H,42,43);10-12,14,17,19-20H,5-9,13,15-16H2,1-4H3;9,11-13,16,18-19H,5-8,10,14-15H2,1-4H3,(H,36,37);9-12,15-16,18H,5-8,13-14H2,1-4H3.

What are the key properties of 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;2-[6-[4-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-2-fluoro-5-methoxycarbonylphenoxy]-5-(trifluoromethyl)-3-pyridinyl]acetic acid;methyl 5-[[5-(3-bromo-2-oxopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?

2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;2-[6-[4-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-2-fluoro-5-methoxycarbonylphenoxy]-5-(trifluoromethyl)-3-pyridinyl]acetic acid;methyl 5-[[5-(3-bromo-2-oxopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate has a molecular weight of 2671.29 g/mol, XLogP of 24.32, 48 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;2-[6-[4-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-2-fluoro-5-methoxycarbonylphenoxy]-5-(trifluoromethyl)-3-pyridinyl]acetic acid;methyl 5-[[5-(3-bromo-2-oxopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoate;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is sourced from PubChem (CID 158248212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).