2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[[(2S)-butan-2-yl]amino]-5-hydroxybenzoate;methyl 2-[[(2S)-butan-2-yl]amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

C103H119ClF12N20O16 — CID 158260635

About 2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[[(2S)-butan-2-yl]amino]-5-hydroxybenzoate;methyl 2-[[(2S)-butan-2-yl]amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[[(2S)-butan-2-yl]amino]-5-hydroxybenzoate;methyl 2-[[(2S)-butan-2-yl]amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (PubChem CID 158260635) has the molecular formula C103H119ClF12N20O16 and a molecular weight of 2156.64 g/mol. Its IUPAC name is 2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[[(2S)-butan-2-yl]amino]-5-hydroxybenzoate;methyl 2-[[(2S)-butan-2-yl]amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.

Molecular Properties

• Compound Name: 2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[[(2S)-butan-2-yl]amino]-5-hydroxybenzoate;methyl 2-[[(2S)-butan-2-yl]amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
• PubChem CID: 158260635
• Molecular Formula: C103H119ClF12N20O16
• Molecular Weight: 2156.64 g/mol
• Exact Mass: 2154.86
• IUPAC Name: 2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[[(2S)-butan-2-yl]amino]-5-hydroxybenzoate;methyl 2-[[(2S)-butan-2-yl]amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
• SMILES: CC[C@H](C)Nc1ccc(O)cc1C(=O)OC.CC[C@H](C)Nc1ccc(Oc2ncc(CCn3nccn3)cc2C(F)(F)F)cc1C(=O)OC.COC[C@H](C)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncc(CCn3nccn3)cc2C(F)(F)F)cc1C(=O)O.COC[C@H](C)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncc(CCn3nccn3)cc2C(F)(F)F)cc1C(=O)OC.FC(F)(F)c1cc(CCn2nccn2)cnc1Cl
• InChI: InChI=1S/C30H36F3N5O5.C29H34F3N5O5.C22H24F3N5O3.C12H17NO3.C10H8ClF3N4/c1-19-5-7-22(8-6-19)28(39)38(20(2)18-41-3)26-10-9-23(16-24(26)29(40)42-4)43-27-25(30(31,32)33)15-21(17-34-27)11-14-37-35-12-13-36-37;1-18-4-6-21(7-5-18)27(38)37(19(2)17-41-3)25-9-8-22(15-23(25)28(39)40)42-26-24(29(30,31)32)14-20(16-33-26)10-13-36-34-11-12-35-36;1-4-14(2)29-19-6-5-16(12-17(19)21(31)32-3)33-20-18(22(23,24)25)11-15(13-26-20)7-10-30-27-8-9-28-30;1-4-8(2)13-11-6-5-9(14)7-10(11)12(15)16-3;11-9-8(10(12,13)14)5-7(6-15-9)1-4-18-16-2-3-17-18/h9-10,12-13,15-17,19-20,22H,5-8,11,14,18H2,1-4H3;8-9,11-12,14-16,18-19,21H,4-7,10,13,17H2,1-3H3,(H,39,40);5-6,8-9,11-14,29H,4,7,10H2,1-3H3;5-8,13-14H,4H2,1-3H3;2-3,5-6H,1,4H2/t19?,20-,22?;18?,19-,21?;14-;8-;/m0000./s1
• InChIKey: GHVFJTDIKRCZDV-FRCMWJFESA-N
• XLogP: 21.03
• TPSA: 421.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 38
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2156.64
LogP ≤ 5	21.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[[(2S)-butan-2-yl]amino]-5-hydroxybenzoate;methyl 2-[[(2S)-butan-2-yl]amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (CID 158260635) is 2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[[(2S)-butan-2-yl]amino]-5-hydroxybenzoate;methyl 2-[[(2S)-butan-2-yl]amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.

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

The canonical SMILES for 2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[[(2S)-butan-2-yl]amino]-5-hydroxybenzoate;methyl 2-[[(2S)-butan-2-yl]amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is CC[C@H](C)Nc1ccc(O)cc1C(=O)OC.CC[C@H](C)Nc1ccc(Oc2ncc(CCn3nccn3)cc2C(F)(F)F)cc1C(=O)OC.COC[C@H](C)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncc(CCn3nccn3)cc2C(F)(F)F)cc1C(=O)O.COC[C@H](C)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncc(CCn3nccn3)cc2C(F)(F)F)cc1C(=O)OC.FC(F)(F)c1cc(CCn2nccn2)cnc1Cl.

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

The InChIKey is GHVFJTDIKRCZDV-FRCMWJFESA-N. The full InChI is InChI=1S/C30H36F3N5O5.C29H34F3N5O5.C22H24F3N5O3.C12H17NO3.C10H8ClF3N4/c1-19-5-7-22(8-6-19)28(39)38(20(2)18-41-3)26-10-9-23(16-24(26)29(40)42-4)43-27-25(30(31,32)33)15-21(17-34-27)11-14-37-35-12-13-36-37;1-18-4-6-21(7-5-18)27(38)37(19(2)17-41-3)25-9-8-22(15-23(25)28(39)40)42-26-24(29(30,31)32)14-20(16-33-26)10-13-36-34-11-12-35-36;1-4-14(2)29-19-6-5-16(12-17(19)21(31)32-3)33-20-18(22(23,24)25)11-15(13-26-20)7-10-30-27-8-9-28-30;1-4-8(2)13-11-6-5-9(14)7-10(11)12(15)16-3;11-9-8(10(12,13)14)5-7(6-15-9)1-4-18-16-2-3-17-18/h9-10,12-13,15-17,19-20,22H,5-8,11,14,18H2,1-4H3;8-9,11-12,14-16,18-19,21H,4-7,10,13,17H2,1-3H3,(H,39,40);5-6,8-9,11-14,29H,4,7,10H2,1-3H3;5-8,13-14H,4H2,1-3H3;2-3,5-6H,1,4H2/t19?,20-,22?;18?,19-,21?;14-;8-;/m0000./s1.

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

2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[[(2S)-butan-2-yl]amino]-5-hydroxybenzoate;methyl 2-[[(2S)-butan-2-yl]amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate has a molecular weight of 2156.64 g/mol, XLogP of 21.03, 38 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)pyridine;2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;methyl 2-[[(2S)-butan-2-yl]amino]-5-hydroxybenzoate;methyl 2-[[(2S)-butan-2-yl]amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is sourced from PubChem (CID 158260635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).