2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-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-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;4-methylcyclohexane-1-carbonyl chloride

C78H90Cl2F9N15O12 — CID 159622965

About 2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-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-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;4-methylcyclohexane-1-carbonyl chloride

2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-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-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;4-methylcyclohexane-1-carbonyl chloride (PubChem CID 159622965) has the molecular formula C78H90Cl2F9N15O12 and a molecular weight of 1671.56 g/mol. Its IUPAC name is 2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-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-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;4-methylcyclohexane-1-carbonyl chloride.

Molecular Properties

• Compound Name: 2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-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-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;4-methylcyclohexane-1-carbonyl chloride
• PubChem CID: 159622965
• Molecular Formula: C78H90Cl2F9N15O12
• Molecular Weight: 1671.56 g/mol
• Exact Mass: 1669.61
• IUPAC Name: 2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-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-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;4-methylcyclohexane-1-carbonyl chloride
• SMILES: CC1CCC(C(=O)Cl)CC1.CC[C@H](C)Nc1ccc(O)cc1C(=O)OC.CC[C@H](C)Nc1ccc(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)OC.COC[C@H](C)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)O.FC(F)(F)c1cc(Cn2nccn2)cnc1Cl
• InChI: InChI=1S/C28H32F3N5O5.C21H22F3N5O3.C12H17NO3.C9H6ClF3N4.C8H13ClO/c1-17-4-6-20(7-5-17)26(37)36(18(2)16-40-3)24-9-8-21(13-22(24)27(38)39)41-25-23(28(29,30)31)12-19(14-32-25)15-35-33-10-11-34-35;1-4-13(2)28-18-6-5-15(10-16(18)20(30)31-3)32-19-17(21(22,23)24)9-14(11-25-19)12-29-26-7-8-27-29;1-4-8(2)13-11-6-5-9(14)7-10(11)12(15)16-3;10-8-7(9(11,12)13)3-6(4-14-8)5-17-15-1-2-16-17;1-6-2-4-7(5-3-6)8(9)10/h8-14,17-18,20H,4-7,15-16H2,1-3H3,(H,38,39);5-11,13,28H,4,12H2,1-3H3;5-8,13-14H,4H2,1-3H3;1-4H,5H2;6-7H,2-5H2,1H3/t17?,18-,20?;13-;8-;;/m000../s1
• InChIKey: MOCWSACKAFZGTL-APPQGHKDSA-N
• XLogP: 17.32
• TPSA: 330.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1671.56
LogP ≤ 5	17.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-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-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;4-methylcyclohexane-1-carbonyl chloride?

The IUPAC name of 2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-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-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;4-methylcyclohexane-1-carbonyl chloride (CID 159622965) is 2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-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-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;4-methylcyclohexane-1-carbonyl chloride.

What is the SMILES notation for 2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-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-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;4-methylcyclohexane-1-carbonyl chloride?

The canonical SMILES for 2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-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-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;4-methylcyclohexane-1-carbonyl chloride is CC1CCC(C(=O)Cl)CC1.CC[C@H](C)Nc1ccc(O)cc1C(=O)OC.CC[C@H](C)Nc1ccc(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)OC.COC[C@H](C)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)O.FC(F)(F)c1cc(Cn2nccn2)cnc1Cl.

What is the InChIKey of 2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-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-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;4-methylcyclohexane-1-carbonyl chloride?

The InChIKey is MOCWSACKAFZGTL-APPQGHKDSA-N. The full InChI is InChI=1S/C28H32F3N5O5.C21H22F3N5O3.C12H17NO3.C9H6ClF3N4.C8H13ClO/c1-17-4-6-20(7-5-17)26(37)36(18(2)16-40-3)24-9-8-21(13-22(24)27(38)39)41-25-23(28(29,30)31)12-19(14-32-25)15-35-33-10-11-34-35;1-4-13(2)28-18-6-5-15(10-16(18)20(30)31-3)32-19-17(21(22,23)24)9-14(11-25-19)12-29-26-7-8-27-29;1-4-8(2)13-11-6-5-9(14)7-10(11)12(15)16-3;10-8-7(9(11,12)13)3-6(4-14-8)5-17-15-1-2-16-17;1-6-2-4-7(5-3-6)8(9)10/h8-14,17-18,20H,4-7,15-16H2,1-3H3,(H,38,39);5-11,13,28H,4,12H2,1-3H3;5-8,13-14H,4H2,1-3H3;1-4H,5H2;6-7H,2-5H2,1H3/t17?,18-,20?;13-;8-;;/m000../s1.

What are the key properties of 2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-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-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;4-methylcyclohexane-1-carbonyl chloride?

2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-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-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;4-methylcyclohexane-1-carbonyl chloride has a molecular weight of 1671.56 g/mol, XLogP of 17.32, 25 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;2-[[(2S)-1-methoxypropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-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-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;4-methylcyclohexane-1-carbonyl chloride is sourced from PubChem (CID 159622965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).