2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoate

C61H73ClF8N10O12 — CID 158047327

About 2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoate

2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoate (PubChem CID 158047327) has the molecular formula C61H73ClF8N10O12 and a molecular weight of 1325.75 g/mol. Its IUPAC name is 2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoate.

Molecular Properties

• Compound Name: 2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoate
• PubChem CID: 158047327
• Molecular Formula: C61H73ClF8N10O12
• Molecular Weight: 1325.75 g/mol
• Exact Mass: 1324.50
• IUPAC Name: 2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoate
• SMILES: COCC(COC)N(C(=O)C1CCC(C)CC1)c1cc(F)c(O)cc1C(=O)OC.COCC(COC)N(C(=O)C1CCC(C)CC1)c1cc(F)c(Oc2ncc(CCn3nccn3)cc2C(F)(F)F)cc1C(=O)O.FC(F)(F)c1cc(CCn2nccn2)cnc1Cl
• InChI: InChI=1S/C30H35F4N5O6.C21H30FNO6.C10H8ClF3N4/c1-18-4-6-20(7-5-18)28(40)39(21(16-43-2)17-44-3)25-14-24(31)26(13-22(25)29(41)42)45-27-23(30(32,33)34)12-19(15-35-27)8-11-38-36-9-10-37-38;1-13-5-7-14(8-6-13)20(25)23(15(11-27-2)12-28-3)18-10-17(22)19(24)9-16(18)21(26)29-4;11-9-8(10(12,13)14)5-7(6-15-9)1-4-18-16-2-3-17-18/h9-10,12-15,18,20-21H,4-8,11,16-17H2,1-3H3,(H,41,42);9-10,13-15,24H,5-8,11-12H2,1-4H3;2-3,5-6H,1,4H2
• InChIKey: FJBMXONQPCCXLF-UHFFFAOYSA-N
• XLogP: 11.11
• TPSA: 257.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1325.75
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoate?

The IUPAC name of 2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoate (CID 158047327) is 2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoate.

What is the SMILES notation for 2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoate?

The canonical SMILES for 2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoate is COCC(COC)N(C(=O)C1CCC(C)CC1)c1cc(F)c(O)cc1C(=O)OC.COCC(COC)N(C(=O)C1CCC(C)CC1)c1cc(F)c(Oc2ncc(CCn3nccn3)cc2C(F)(F)F)cc1C(=O)O.FC(F)(F)c1cc(CCn2nccn2)cnc1Cl.

What is the InChIKey of 2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoate?

The InChIKey is FJBMXONQPCCXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F4N5O6.C21H30FNO6.C10H8ClF3N4/c1-18-4-6-20(7-5-18)28(40)39(21(16-43-2)17-44-3)25-14-24(31)26(13-22(25)29(41)42)45-27-23(30(32,33)34)12-19(15-35-27)8-11-38-36-9-10-37-38;1-13-5-7-14(8-6-13)20(25)23(15(11-27-2)12-28-3)18-10-17(22)19(24)9-16(18)21(26)29-4;11-9-8(10(12,13)14)5-7(6-15-9)1-4-18-16-2-3-17-18/h9-10,12-15,18,20-21H,4-8,11,16-17H2,1-3H3,(H,41,42);9-10,13-15,24H,5-8,11-12H2,1-4H3;2-3,5-6H,1,4H2.

What are the key properties of 2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoate?

2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoate has a molecular weight of 1325.75 g/mol, XLogP of 11.11, 24 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoate is sourced from PubChem (CID 158047327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).