2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(1-ethylcyclopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;methyl 5-[[5-[1-(chloromethyl)cyclopropyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoate

C62H75ClF8N4O12 — CID 123207149

About 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(1-ethylcyclopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;methyl 5-[[5-[1-(chloromethyl)cyclopropyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoate

2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(1-ethylcyclopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;methyl 5-[[5-[1-(chloromethyl)cyclopropyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoate (PubChem CID 123207149) has the molecular formula C62H75ClF8N4O12 and a molecular weight of 1255.73 g/mol. Its IUPAC name is 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(1-ethylcyclopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;methyl 5-[[5-[1-(chloromethyl)cyclopropyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoate.

Molecular Properties

• Compound Name: 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(1-ethylcyclopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;methyl 5-[[5-[1-(chloromethyl)cyclopropyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoate
• PubChem CID: 123207149
• Molecular Formula: C62H75ClF8N4O12
• Molecular Weight: 1255.73 g/mol
• Exact Mass: 1254.49
• IUPAC Name: 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(1-ethylcyclopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;methyl 5-[[5-[1-(chloromethyl)cyclopropyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoate
• SMILES: CCC1(c2cnc(Oc3cc(C(=O)O)c(N(C(=O)C4CCC(C)CC4)C(COC)COC)cc3F)c(C(F)(F)F)c2)CC1.COCC(COC)N(C(=O)C1CCC(C)CC1)c1cc(F)c(Oc2ncc(C3(CCl)CC3)cc2C(F)(F)F)cc1C(=O)OC
• InChI: InChI=1S/C31H37ClF4N2O6.C31H38F4N2O6/c1-18-5-7-19(8-6-18)28(39)38(21(15-41-2)16-42-3)25-13-24(33)26(12-22(25)29(40)43-4)44-27-23(31(34,35)36)11-20(14-37-27)30(17-32)9-10-30;1-5-30(10-11-30)20-12-23(31(33,34)35)27(36-15-20)43-26-13-22(29(39)40)25(14-24(26)32)37(21(16-41-3)17-42-4)28(38)19-8-6-18(2)7-9-19/h11-14,18-19,21H,5-10,15-17H2,1-4H3;12-15,18-19,21H,5-11,16-17H2,1-4H3,(H,39,40)
• InChIKey: IMADWZMCYJVJBU-UHFFFAOYSA-N
• XLogP: 13.90
• TPSA: 185.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1255.73
LogP ≤ 5	13.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(1-ethylcyclopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;methyl 5-[[5-[1-(chloromethyl)cyclopropyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoate?

The IUPAC name of 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(1-ethylcyclopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;methyl 5-[[5-[1-(chloromethyl)cyclopropyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoate (CID 123207149) is 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(1-ethylcyclopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;methyl 5-[[5-[1-(chloromethyl)cyclopropyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoate.

What is the SMILES notation for 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(1-ethylcyclopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;methyl 5-[[5-[1-(chloromethyl)cyclopropyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoate?

The canonical SMILES for 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(1-ethylcyclopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;methyl 5-[[5-[1-(chloromethyl)cyclopropyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoate is CCC1(c2cnc(Oc3cc(C(=O)O)c(N(C(=O)C4CCC(C)CC4)C(COC)COC)cc3F)c(C(F)(F)F)c2)CC1.COCC(COC)N(C(=O)C1CCC(C)CC1)c1cc(F)c(Oc2ncc(C3(CCl)CC3)cc2C(F)(F)F)cc1C(=O)OC.

What is the InChIKey of 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(1-ethylcyclopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;methyl 5-[[5-[1-(chloromethyl)cyclopropyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoate?

The InChIKey is IMADWZMCYJVJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClF4N2O6.C31H38F4N2O6/c1-18-5-7-19(8-6-18)28(39)38(21(15-41-2)16-42-3)25-13-24(33)26(12-22(25)29(40)43-4)44-27-23(31(34,35)36)11-20(14-37-27)30(17-32)9-10-30;1-5-30(10-11-30)20-12-23(31(33,34)35)27(36-15-20)43-26-13-22(29(39)40)25(14-24(26)32)37(21(16-41-3)17-42-4)28(38)19-8-6-18(2)7-9-19/h11-14,18-19,21H,5-10,15-17H2,1-4H3;12-15,18-19,21H,5-11,16-17H2,1-4H3,(H,39,40).

What are the key properties of 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(1-ethylcyclopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;methyl 5-[[5-[1-(chloromethyl)cyclopropyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoate?

2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(1-ethylcyclopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;methyl 5-[[5-[1-(chloromethyl)cyclopropyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoate has a molecular weight of 1255.73 g/mol, XLogP of 13.90, 24 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(1-ethylcyclopropyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-fluorobenzoic acid;methyl 5-[[5-[1-(chloromethyl)cyclopropyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluorobenzoate is sourced from PubChem (CID 123207149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).