2-[(1-methoxycarbonylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid;methyl 2-[(4-methylcyclohexanecarbonyl)-piperidin-1-ium-4-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoate;2,2,2-trifluoroacetate

C59H67F9N4O12 — CID 158759676

About 2-[(1-methoxycarbonylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid;methyl 2-[(4-methylcyclohexanecarbonyl)-piperidin-1-ium-4-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoate;2,2,2-trifluoroacetate

2-[(1-methoxycarbonylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid;methyl 2-[(4-methylcyclohexanecarbonyl)-piperidin-1-ium-4-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoate;2,2,2-trifluoroacetate (PubChem CID 158759676) has the molecular formula C59H67F9N4O12 and a molecular weight of 1195.18 g/mol. Its IUPAC name is 2-[(1-methoxycarbonylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid;methyl 2-[(4-methylcyclohexanecarbonyl)-piperidin-1-ium-4-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 2-[(1-methoxycarbonylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid;methyl 2-[(4-methylcyclohexanecarbonyl)-piperidin-1-ium-4-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoate;2,2,2-trifluoroacetate
• PubChem CID: 158759676
• Molecular Formula: C59H67F9N4O12
• Molecular Weight: 1195.18 g/mol
• Exact Mass: 1194.46
• IUPAC Name: 2-[(1-methoxycarbonylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid;methyl 2-[(4-methylcyclohexanecarbonyl)-piperidin-1-ium-4-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoate;2,2,2-trifluoroacetate
• SMILES: COC(=O)N1CCC(N(C(=O)C2CCC(C)CC2)c2ccc(Oc3ccccc3C(F)(F)F)cc2C(=O)O)CC1.COC(=O)c1cc(Oc2ccccc2C(F)(F)F)ccc1N(C(=O)C1CCC(C)CC1)C1CC[NH2+]CC1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C29H33F3N2O6.C28H33F3N2O4.C2HF3O2/c1-18-7-9-19(10-8-18)26(35)34(20-13-15-33(16-14-20)28(38)39-2)24-12-11-21(17-22(24)27(36)37)40-25-6-4-3-5-23(25)29(30,31)32;1-18-7-9-19(10-8-18)26(34)33(20-13-15-32-16-14-20)24-12-11-21(17-22(24)27(35)36-2)37-25-6-4-3-5-23(25)28(29,30)31;3-2(4,5)1(6)7/h3-6,11-12,17-20H,7-10,13-16H2,1-2H3,(H,36,37);3-6,11-12,17-20,32H,7-10,13-16H2,1-2H3;(H,6,7)
• InChIKey: BBQGVUUWCQTTEQ-UHFFFAOYSA-N
• XLogP: 11.05
• TPSA: 208.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.18
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methoxycarbonylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid;methyl 2-[(4-methylcyclohexanecarbonyl)-piperidin-1-ium-4-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoate;2,2,2-trifluoroacetate?

The IUPAC name of 2-[(1-methoxycarbonylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid;methyl 2-[(4-methylcyclohexanecarbonyl)-piperidin-1-ium-4-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoate;2,2,2-trifluoroacetate (CID 158759676) is 2-[(1-methoxycarbonylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid;methyl 2-[(4-methylcyclohexanecarbonyl)-piperidin-1-ium-4-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoate;2,2,2-trifluoroacetate.

What is the SMILES notation for 2-[(1-methoxycarbonylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid;methyl 2-[(4-methylcyclohexanecarbonyl)-piperidin-1-ium-4-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoate;2,2,2-trifluoroacetate?

The canonical SMILES for 2-[(1-methoxycarbonylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid;methyl 2-[(4-methylcyclohexanecarbonyl)-piperidin-1-ium-4-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoate;2,2,2-trifluoroacetate is COC(=O)N1CCC(N(C(=O)C2CCC(C)CC2)c2ccc(Oc3ccccc3C(F)(F)F)cc2C(=O)O)CC1.COC(=O)c1cc(Oc2ccccc2C(F)(F)F)ccc1N(C(=O)C1CCC(C)CC1)C1CC[NH2+]CC1.O=C([O-])C(F)(F)F.

What is the InChIKey of 2-[(1-methoxycarbonylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid;methyl 2-[(4-methylcyclohexanecarbonyl)-piperidin-1-ium-4-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoate;2,2,2-trifluoroacetate?

The InChIKey is BBQGVUUWCQTTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N2O6.C28H33F3N2O4.C2HF3O2/c1-18-7-9-19(10-8-18)26(35)34(20-13-15-33(16-14-20)28(38)39-2)24-12-11-21(17-22(24)27(36)37)40-25-6-4-3-5-23(25)29(30,31)32;1-18-7-9-19(10-8-18)26(34)33(20-13-15-32-16-14-20)24-12-11-21(17-22(24)27(35)36-2)37-25-6-4-3-5-23(25)28(29,30)31;3-2(4,5)1(6)7/h3-6,11-12,17-20H,7-10,13-16H2,1-2H3,(H,36,37);3-6,11-12,17-20,32H,7-10,13-16H2,1-2H3;(H,6,7).

What are the key properties of 2-[(1-methoxycarbonylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid;methyl 2-[(4-methylcyclohexanecarbonyl)-piperidin-1-ium-4-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoate;2,2,2-trifluoroacetate?

2-[(1-methoxycarbonylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid;methyl 2-[(4-methylcyclohexanecarbonyl)-piperidin-1-ium-4-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoate;2,2,2-trifluoroacetate has a molecular weight of 1195.18 g/mol, XLogP of 11.05, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-methoxycarbonylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid;methyl 2-[(4-methylcyclohexanecarbonyl)-piperidin-1-ium-4-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoate;2,2,2-trifluoroacetate is sourced from PubChem (CID 158759676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).