3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carboxylic acid;methyl 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate;methyl 2-piperidin-4-ylacetate

C52H54Cl4F6N6O7 — CID 157104163

About 3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carboxylic acid;methyl 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate;methyl 2-piperidin-4-ylacetate

3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carboxylic acid;methyl 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate;methyl 2-piperidin-4-ylacetate (PubChem CID 157104163) has the molecular formula C52H54Cl4F6N6O7 and a molecular weight of 1130.84 g/mol. Its IUPAC name is 3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carboxylic acid;methyl 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate;methyl 2-piperidin-4-ylacetate.

Molecular Properties

• Compound Name: 3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carboxylic acid;methyl 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate;methyl 2-piperidin-4-ylacetate
• PubChem CID: 157104163
• Molecular Formula: C52H54Cl4F6N6O7
• Molecular Weight: 1130.84 g/mol
• Exact Mass: 1128.27
• IUPAC Name: 3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carboxylic acid;methyl 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate;methyl 2-piperidin-4-ylacetate
• SMILES: COC(=O)CC1CCN(C(=O)c2ncc(Cl)c(Cn3cc(C)c4cc(C(F)(F)F)cc(C)c43)c2Cl)CC1.COC(=O)CC1CCNCC1.Cc1cn(Cc2c(Cl)cnc(C(=O)O)c2Cl)c2c(C)cc(C(F)(F)F)cc12
• InChI: InChI=1S/C26H26Cl2F3N3O3.C18H13Cl2F3N2O2.C8H15NO2/c1-14-8-17(26(29,30)31)10-18-15(2)12-34(24(14)18)13-19-20(27)11-32-23(22(19)28)25(36)33-6-4-16(5-7-33)9-21(35)37-3;1-8-3-10(18(21,22)23)4-11-9(2)6-25(16(8)11)7-12-13(19)5-24-15(14(12)20)17(26)27;1-11-8(10)6-7-2-4-9-5-3-7/h8,10-12,16H,4-7,9,13H2,1-3H3;3-6H,7H2,1-2H3,(H,26,27);7,9H,2-6H2,1H3
• InChIKey: AGCOBSBDLRSEKK-UHFFFAOYSA-N
• XLogP: 12.72
• TPSA: 157.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1130.84
LogP ≤ 5	12.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carboxylic acid;methyl 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate;methyl 2-piperidin-4-ylacetate?

The IUPAC name of 3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carboxylic acid;methyl 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate;methyl 2-piperidin-4-ylacetate (CID 157104163) is 3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carboxylic acid;methyl 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate;methyl 2-piperidin-4-ylacetate.

What is the SMILES notation for 3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carboxylic acid;methyl 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate;methyl 2-piperidin-4-ylacetate?

The canonical SMILES for 3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carboxylic acid;methyl 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate;methyl 2-piperidin-4-ylacetate is COC(=O)CC1CCN(C(=O)c2ncc(Cl)c(Cn3cc(C)c4cc(C(F)(F)F)cc(C)c43)c2Cl)CC1.COC(=O)CC1CCNCC1.Cc1cn(Cc2c(Cl)cnc(C(=O)O)c2Cl)c2c(C)cc(C(F)(F)F)cc12.

What is the InChIKey of 3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carboxylic acid;methyl 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate;methyl 2-piperidin-4-ylacetate?

The InChIKey is AGCOBSBDLRSEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2F3N3O3.C18H13Cl2F3N2O2.C8H15NO2/c1-14-8-17(26(29,30)31)10-18-15(2)12-34(24(14)18)13-19-20(27)11-32-23(22(19)28)25(36)33-6-4-16(5-7-33)9-21(35)37-3;1-8-3-10(18(21,22)23)4-11-9(2)6-25(16(8)11)7-12-13(19)5-24-15(14(12)20)17(26)27;1-11-8(10)6-7-2-4-9-5-3-7/h8,10-12,16H,4-7,9,13H2,1-3H3;3-6H,7H2,1-2H3,(H,26,27);7,9H,2-6H2,1H3.

What are the key properties of 3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carboxylic acid;methyl 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate;methyl 2-piperidin-4-ylacetate?

3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carboxylic acid;methyl 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate;methyl 2-piperidin-4-ylacetate has a molecular weight of 1130.84 g/mol, XLogP of 12.72, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carboxylic acid;methyl 2-[1-[3,5-dichloro-4-[[3,7-dimethyl-5-(trifluoromethyl)indol-1-yl]methyl]pyridine-2-carbonyl]piperidin-4-yl]acetate;methyl 2-piperidin-4-ylacetate is sourced from PubChem (CID 157104163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).